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

C16H12N6OS — CID 166224516

IUPAC2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2cccnc2)n1)c1c[nH]c2ncccc12
InChIInChI=1S/C16H12N6OS/c23-13(12-8-19-15-11(12)4-2-6-18-15)9-24-16-20-14(21-22-16)10-3-1-5-17-7-10/h1-8H,9H2,(H,18,19)(H,20,21,22)
InChIKeyRYDMPZFKSKJDIS-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.72
Rot. Bonds5

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

2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 166224516) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID166224516
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2cccnc2)n1)c1c[nH]c2ncccc12
InChIInChI=1S/C16H12N6OS/c23-13(12-8-19-15-11(12)4-2-6-18-15)9-24-16-20-14(21-22-16)10-3-1-5-17-7-10/h1-8H,9H2,(H,18,19)(H,20,21,22)
InChIKeyRYDMPZFKSKJDIS-UHFFFAOYSA-N
XLogP2.72
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897798
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533
methyl 2-[[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1147212
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
N-naphthalen-1-yl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3166884
methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate
CID 66560886
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 9120056
3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 71888166
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
2-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635
2-(4-bromophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 43339354

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 166224516) is 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is O=C(CSc1n[nH]c(-c2cccnc2)n1)c1c[nH]c2ncccc12.
What is the InChIKey of 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is RYDMPZFKSKJDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c23-13(12-8-19-15-11(12)4-2-6-18-15)9-24-16-20-14(21-22-16)10-3-1-5-17-7-10/h1-8H,9H2,(H,18,19)(H,20,21,22).
What are the key properties of 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 336.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 166224516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).