2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C13H11N5OS — CID 9120056

IUPAC2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc[nH]1
InChIInChI=1S/C13H11N5OS/c19-11(10-2-1-5-15-10)8-20-13-16-12(17-18-13)9-3-6-14-7-4-9/h1-7,15H,8H2,(H,16,17,18)
InChIKeyKYGUJOPZZAITHS-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.17
Rot. Bonds5

About 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 9120056) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID9120056
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc[nH]1
InChIInChI=1S/C13H11N5OS/c19-11(10-2-1-5-15-10)8-20-13-16-12(17-18-13)9-3-6-14-7-4-9/h1-7,15H,8H2,(H,16,17,18)
InChIKeyKYGUJOPZZAITHS-UHFFFAOYSA-N
XLogP2.17
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone with MolForge

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Related Compounds

1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361289
2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 8898396
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7722897
N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825435
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4828059
N-benzyl-N-propan-2-yl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825353
N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4822899
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7723555
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723801

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 9120056) is 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc[nH]1.
What is the InChIKey of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is KYGUJOPZZAITHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c19-11(10-2-1-5-15-10)8-20-13-16-12(17-18-13)9-3-6-14-7-4-9/h1-7,15H,8H2,(H,16,17,18).
What are the key properties of 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 285.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 9120056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).