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

C14H15N3OS — CID 650279

IUPAC2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1C1CC1
InChIInChI=1S/C14H15N3OS/c1-17-13(11-7-8-11)15-16-14(17)19-9-12(18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyZMXANBAKEAOBKK-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.67
Rot. Bonds5

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

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 650279) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID650279
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1C1CC1
InChIInChI=1S/C14H15N3OS/c1-17-13(11-7-8-11)15-16-14(17)19-9-12(18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyZMXANBAKEAOBKK-UHFFFAOYSA-N
XLogP2.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217162
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
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 656037
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
1-(3,4-Dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855097
2-{[4-allyl-5-(methoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1301041
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7665074
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 7664946
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 9025322

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 650279) is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is Cn1c(SCC(=O)c2ccccc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is ZMXANBAKEAOBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17-13(11-7-8-11)15-16-14(17)19-9-12(18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 273.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 650279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).