2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

C18H17N3OS — CID 864871

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCc1nnc(SCC(=O)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H17N3OS/c1-14-19-20-18(21(14)12-15-8-4-2-5-9-15)23-13-17(22)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyCAMRZLGQEARZNA-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.61
Rot. Bonds6

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 864871) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID864871
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCc1nnc(SCC(=O)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H17N3OS/c1-14-19-20-18(21(14)12-15-8-4-2-5-9-15)23-13-17(22)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyCAMRZLGQEARZNA-UHFFFAOYSA-N
XLogP3.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 121304426
CID 121304426
1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
CID 9360307
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(9H-fluoren-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1339742
1-(4-Fluoro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 647840
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 650279
(4,5-Dibenzyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 650891
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
1-(3,4-Dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855097
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 864871) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is Cc1nnc(SCC(=O)c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is CAMRZLGQEARZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-14-19-20-18(21(14)12-15-8-4-2-5-9-15)23-13-17(22)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 323.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 864871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).