4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile

C13H13N5S — CID 62936259

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(Sc2nnc3n2CCCCC3)ccn1
InChIInChI=1S/C13H13N5S/c14-9-10-8-11(5-6-15-10)19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7H2
InChIKeyWRJMRJKEMJBFMO-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.42
Rot. Bonds2

About 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile (PubChem CID 62936259) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile
PubChem CID62936259
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(Sc2nnc3n2CCCCC3)ccn1
InChIInChI=1S/C13H13N5S/c14-9-10-8-11(5-6-15-10)19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7H2
InChIKeyWRJMRJKEMJBFMO-UHFFFAOYSA-N
XLogP2.42
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile (CID 62936259) is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile is N#Cc1cc(Sc2nnc3n2CCCCC3)ccn1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile?
The InChIKey is WRJMRJKEMJBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-9-10-8-11(5-6-15-10)19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7H2.
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile?
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile is sourced from PubChem (CID 62936259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).