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

C16H13N3OS — CID 5069358

IUPAC(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone
SMILESCSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C16H13N3OS/c1-21-16-17-14(12-8-4-2-5-9-12)18-19(16)15(20)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyIXBWIERGNHGIDD-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.36
Rot. Bonds3

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

(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone (PubChem CID 5069358) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone
PubChem CID5069358
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone
SMILESCSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C16H13N3OS/c1-21-16-17-14(12-8-4-2-5-9-12)18-19(16)15(20)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyIXBWIERGNHGIDD-UHFFFAOYSA-N
XLogP3.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-benzamide
CID 2241548
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
1-(3,5-Diphenyl-1,2,4-triazol-1-yl)ethanone
CID 19835803
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-Methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
CID 828564
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
4-methyl-N-(5-phenyl-4H-1,2,4-triazol-3-yl)benzamide
CID 17429448

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone?
The IUPAC name of (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone (CID 5069358) is (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone.
What is the SMILES notation for (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone?
The canonical SMILES for (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone is CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1.
What is the InChIKey of (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone?
The InChIKey is IXBWIERGNHGIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-21-16-17-14(12-8-4-2-5-9-12)18-19(16)15(20)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone?
(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone has a molecular weight of 295.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)-phenylmethanone is sourced from PubChem (CID 5069358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).