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

C14H14FN3OS — CID 653283

IUPAC2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccccc2F)nnc1C1CC1
InChIInChI=1S/C14H14FN3OS/c1-18-13(9-6-7-9)16-17-14(18)20-8-12(19)10-4-2-3-5-11(10)15/h2-5,9H,6-8H2,1H3
InChIKeyJVFCAJIAQWZFLI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds5

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

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone (PubChem CID 653283) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
PubChem CID653283
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccccc2F)nnc1C1CC1
InChIInChI=1S/C14H14FN3OS/c1-18-13(9-6-7-9)16-17-14(18)20-8-12(19)10-4-2-3-5-11(10)15/h2-5,9H,6-8H2,1H3
InChIKeyJVFCAJIAQWZFLI-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 650279
1-(4-fluorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 715305
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-[(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
(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)(phenyl)methanone
CID 2972732
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone (CID 653283) is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone is Cn1c(SCC(=O)c2ccccc2F)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
The InChIKey is JVFCAJIAQWZFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-18-13(9-6-7-9)16-17-14(18)20-8-12(19)10-4-2-3-5-11(10)15/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 291.35 g/mol, XLogP of 2.81, 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-(2-fluorophenyl)ethanone is sourced from PubChem (CID 653283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).