1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C13H12N4OS — CID 31098740

IUPAC1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCn1cccc1C(=O)CSc1nnc2ccccn12
InChIInChI=1S/C13H12N4OS/c1-16-7-4-5-10(16)11(18)9-19-13-15-14-12-6-2-3-8-17(12)13/h2-8H,9H2,1H3
InChIKeyIUDLZEZERYLNNG-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.04
Rot. Bonds4

About 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 31098740) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID31098740
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCn1cccc1C(=O)CSc1nnc2ccccn12
InChIInChI=1S/C13H12N4OS/c1-16-7-4-5-10(16)11(18)9-19-13-15-14-12-6-2-3-8-17(12)13/h2-8H,9H2,1H3
InChIKeyIUDLZEZERYLNNG-UHFFFAOYSA-N
XLogP2.04
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 31095489
1-(4-phenylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 972377
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099608
1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2081257
ethyl 2,5-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7558312
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
N,N-bis(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 44774984
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099668
N-benzyl-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7889037
N-[(2S)-butan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 8015110

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 31098740) is 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is Cn1cccc1C(=O)CSc1nnc2ccccn12.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is IUDLZEZERYLNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-16-7-4-5-10(16)11(18)9-19-13-15-14-12-6-2-3-8-17(12)13/h2-8H,9H2,1H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 272.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 31098740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).