3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C15H12N4S — CID 105392501

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(-c3cc4c(s3)CCCC4)n2c1
InChIInChI=1S/C15H12N4S/c16-8-10-5-6-14-17-18-15(19(14)9-10)13-7-11-3-1-2-4-12(11)20-13/h5-7,9H,1-4H2
InChIKeyPCNVKVJQRIIVPU-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.21
Rot. Bonds1

About 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 105392501) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID105392501
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(-c3cc4c(s3)CCCC4)n2c1
InChIInChI=1S/C15H12N4S/c16-8-10-5-6-14-17-18-15(19(14)9-10)13-7-11-3-1-2-4-12(11)20-13/h5-7,9H,1-4H2
InChIKeyPCNVKVJQRIIVPU-UHFFFAOYSA-N
XLogP3.21
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile with MolForge

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Related Compounds

3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 62538876
3-(5-methylfuran-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392776
3-(3-bromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392633
3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392803
N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine
CID 112596381
3-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392740
3-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392541
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 104720792
3-(2,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392647
3-(thiolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392565
3-(3-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392564
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonitrile
CID 63024024

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 105392501) is 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(-c3cc4c(s3)CCCC4)n2c1.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is PCNVKVJQRIIVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c16-8-10-5-6-14-17-18-15(19(14)9-10)13-7-11-3-1-2-4-12(11)20-13/h5-7,9H,1-4H2.
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 105392501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).