3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole

C17H17N3S — CID 798307

IUPAC3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H17N3S/c1-13-8-10-15(11-9-13)20-16(18-19-17(20)21-2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMAPDXKOHKOWQCS-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.89
Rot. Bonds4

About 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole

3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 798307) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID798307
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H17N3S/c1-13-8-10-15(11-9-13)20-16(18-19-17(20)21-2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMAPDXKOHKOWQCS-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide
CID 12217212
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235
3-[4-(3-Methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461374
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
2-[[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile
CID 977415
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 1144351

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole (CID 798307) is 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1.
What is the InChIKey of 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is MAPDXKOHKOWQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-8-10-15(11-9-13)20-16(18-19-17(20)21-2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole?
3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 295.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 798307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).