2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone

C17H15N3OS — CID 3000140

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
SMILESCn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15N3OS/c1-20-12-18-19-17(20)22-16(14-10-6-3-7-11-14)15(21)13-8-4-2-5-9-13/h2-12,16H,1H3
InChIKeyXNYLPEHDARLIIN-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.53
Rot. Bonds5

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone (PubChem CID 3000140) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
PubChem CID3000140
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
SMILESCn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15N3OS/c1-20-12-18-19-17(20)22-16(14-10-6-3-7-11-14)15(21)13-8-4-2-5-9-13/h2-12,16H,1H3
InChIKeyXNYLPEHDARLIIN-UHFFFAOYSA-N
XLogP3.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
1-(4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 579500
(E)-1-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 5716612
2-Hepten-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449596
2-Propen-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449597

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone (CID 3000140) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone is Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
The InChIKey is XNYLPEHDARLIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-20-12-18-19-17(20)22-16(14-10-6-3-7-11-14)15(21)13-8-4-2-5-9-13/h2-12,16H,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone has a molecular weight of 309.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone is sourced from PubChem (CID 3000140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).