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

C16H15FN4OS — CID 31099608

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C16H15FN4OS/c1-20-9-5-8-13(20)14(22)10-23-16-19-18-15(21(16)2)11-6-3-4-7-12(11)17/h3-9H,10H2,1-2H3
InChIKeyDWHDOPQWRJQLLQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.93
Rot. Bonds5

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

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 31099608) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID31099608
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C16H15FN4OS/c1-20-9-5-8-13(20)14(22)10-23-16-19-18-15(21(16)2)11-6-3-4-7-12(11)17/h3-9H,10H2,1-2H3
InChIKeyDWHDOPQWRJQLLQ-UHFFFAOYSA-N
XLogP2.93
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone with MolForge

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Related Compounds

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099668
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 31098740
N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl benzoate
CID 7427132
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7886337
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31103012
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone (CID 31099608) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)CSc1nnc(-c2ccccc2F)n1C.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is DWHDOPQWRJQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-20-9-5-8-13(20)14(22)10-23-16-19-18-15(21(16)2)11-6-3-4-7-12(11)17/h3-9H,10H2,1-2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 330.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 31099608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).