2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C14H15N5OS — CID 62884447

IUPAC2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(C)n1c(Sc2nc3c(cc2C#N)CCC3)n[nH]c1=O
InChIInChI=1S/C14H15N5OS/c1-8(2)19-13(20)17-18-14(19)21-12-10(7-15)6-9-4-3-5-11(9)16-12/h6,8H,3-5H2,1-2H3,(H,17,20)
InChIKeyFHSRRBUQMAIIEL-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.06
Rot. Bonds3

About 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 62884447) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID62884447
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(C)n1c(Sc2nc3c(cc2C#N)CCC3)n[nH]c1=O
InChIInChI=1S/C14H15N5OS/c1-8(2)19-13(20)17-18-14(19)21-12-10(7-15)6-9-4-3-5-11(9)16-12/h6,8H,3-5H2,1-2H3,(H,17,20)
InChIKeyFHSRRBUQMAIIEL-UHFFFAOYSA-N
XLogP2.06
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 62884447) is 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CC(C)n1c(Sc2nc3c(cc2C#N)CCC3)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is FHSRRBUQMAIIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-8(2)19-13(20)17-18-14(19)21-12-10(7-15)6-9-4-3-5-11(9)16-12/h6,8H,3-5H2,1-2H3,(H,17,20).
What are the key properties of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 301.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 62884447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).