| CAS Number | 748776-70-7 |
| Catalog Number | AG019HHC |
| Chemical Name | 5-(4-tert-butylphenyl)-4-(2-methylheptyl)-4H-1,2,4-triazole-3-thiol |
| IUPAC Name | 3-(4-tert-butylphenyl)-4-(2-methylheptyl)-1H-1,2,4-triazole-5-thione |
| InChI | InChI=1S/C20H31N3S/c1-6-7-8-9-15(2)14-23-18(21-22-19(23)24)16-10-12-17(13-11-16)20(3,4)5/h10-13,15H,6-9,14H2,1-5H3,(H,22,24) |
| InChI Key | MBWANCKRNUYEQV-UHFFFAOYSA-N |
| MDL Number | MFCD03653088 |
| Molecular Formula | C20H31N3S |
| Molecular Weight | 345.5452 |
| SMILES | CCCCCC(CN1C(C2=CC=C(C(C)(C)C)C=C2)=NN=C1S)C |
| Synonyms | 5-(4-tert-butylphenyl)-4-(2-methylheptyl)-4H-1,2,4-triazole-3-thiol,
748776-70-7,
5-(4-tert-Butyl-phenyl)-4-(2-methyl-heptyl)-4H-[1,2,4]triazole-3-thiol,
AC1Q2VNO,
AC1N98AE,
CTK6D6883,
AKOS000116318,
MCULE-6216844002,
NE12536,
EN300-03486,
Z56851225,
3-(4-tert-butylphenyl)-4-(2-methylheptyl)-1H-1,2,4-triazole-5-thione,
ZINC03259312,
CID4356608,
|
| Complexity | 444 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 345.224g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 345.549g/mol |
| Monoisotopic Mass | 345.224g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 59.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.6 |
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Certificate of Analysis
Lot Number