(4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone

C17H15N3OS — CID 828564

IUPAC(4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
SMILESCSc1nc(-c2ccccc2)nn1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15N3OS/c1-12-8-10-14(11-9-12)16(21)20-17(22-2)18-15(19-20)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyYJSGXHVKZSSCKV-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.66
Rot. Bonds3

About (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone

(4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone (PubChem CID 828564) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
PubChem CID828564
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
SMILESCSc1nc(-c2ccccc2)nn1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15N3OS/c1-12-8-10-14(11-9-12)16(21)20-17(22-2)18-15(19-20)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyYJSGXHVKZSSCKV-UHFFFAOYSA-N
XLogP3.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzamido-5-phenyl-1,2,4-triazole
CID 570244
1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
Thiazolo(3,2-b)(1,2,4)triazol-6(5H)-one, 2-phenyl-5-(phenylmethylene)-, (5E)-
CID 5704241
Thiazolo[3,2-b][1,2,4]triazol-6-one, 5-benzylidene-2-phenyl-
CID 5939163
[3-(4-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
CID 828532
1-butyryl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 828558
4-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241546
1-(4-chlorobenzoyl)-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 4219965
1-benzoyl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 5069358
4-methyl-N-(5-phenyl-4H-1,2,4-triazol-3-yl)benzamide
CID 17429448
1-[3-(4-Methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone
CID 24764397
1-(4-Fluorophenyl)-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 755370

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
The IUPAC name of (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone (CID 828564) is (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone is CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
The InChIKey is YJSGXHVKZSSCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12-8-10-14(11-9-12)16(21)20-17(22-2)18-15(19-20)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
(4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone has a molecular weight of 309.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 828564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).