1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone

C17H15N3OS — CID 94940193

IUPAC1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
SMILESCSc1cccc(-n2nnc(C(C)=O)c2-c2ccccc2)c1
InChIInChI=1S/C17H15N3OS/c1-12(21)16-17(13-7-4-3-5-8-13)20(19-18-16)14-9-6-10-15(11-14)22-2/h3-11H,1-2H3
InChIKeyVGYDMBARQSMHHJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.86
Rot. Bonds4

About 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone

1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone (PubChem CID 94940193) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
PubChem CID94940193
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
SMILESCSc1cccc(-n2nnc(C(C)=O)c2-c2ccccc2)c1
InChIInChI=1S/C17H15N3OS/c1-12(21)16-17(13-7-4-3-5-8-13)20(19-18-16)14-9-6-10-15(11-14)22-2/h3-11H,1-2H3
InChIKeyVGYDMBARQSMHHJ-UHFFFAOYSA-N
XLogP3.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957
1-(1-naphthalen-1-yl-5-phenyltriazol-4-yl)ethanone
CID 94939684
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
N-(3-methylphenyl)-1,5-diphenyltriazole-4-carboxamide
CID 16651444
5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940171
[5-amino-1-(3-methylsulfanylphenyl)triazol-4-yl]-morpholin-4-ylmethanone
CID 6498420
[1-(3-methylsulfanylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 82200897
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
CID 539723
5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940182
1-[1-(4-methyl-1,3-thiazol-2-yl)-5-phenyltriazol-4-yl]ethanone
CID 82221169
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone (CID 94940193) is 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone is CSc1cccc(-n2nnc(C(C)=O)c2-c2ccccc2)c1.
What is the InChIKey of 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone?
The InChIKey is VGYDMBARQSMHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12(21)16-17(13-7-4-3-5-8-13)20(19-18-16)14-9-6-10-15(11-14)22-2/h3-11H,1-2H3.
What are the key properties of 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone?
1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone has a molecular weight of 309.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone is sourced from PubChem (CID 94940193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).