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

C18H17N3OS — CID 866230

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-21-17(12-14-8-4-2-5-9-14)19-20-18(21)23-13-16(22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyRCEFWFLUWHELRI-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.38
Rot. Bonds6

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

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 866230) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID866230
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-21-17(12-14-8-4-2-5-9-14)19-20-18(21)23-13-16(22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyRCEFWFLUWHELRI-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(4-Fluoro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 647840
1-(4-Chloro-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 649562
2-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 650279
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-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855097
4-{[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
CID 900759
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 4223083
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7665074
2-{[5-(2-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 9422146

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 866230) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is Cn1c(Cc2ccccc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is RCEFWFLUWHELRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-21-17(12-14-8-4-2-5-9-14)19-20-18(21)23-13-16(22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 323.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 866230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).