2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile

C8H4Cl2N4S — CID 2522668

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C8H4Cl2N4S/c9-5-3-6(10)7-12-13-8(14(7)4-5)15-2-1-11/h3-4H,2H2
InChIKeyXNGIQQKCKRMASF-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.65
Rot. Bonds2

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile (PubChem CID 2522668) has the molecular formula C8H4Cl2N4S and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile
PubChem CID2522668
Molecular FormulaC8H4Cl2N4S
Molecular Weight259.12 g/mol
Exact Mass257.95
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C8H4Cl2N4S/c9-5-3-6(10)7-12-13-8(14(7)4-5)15-2-1-11/h3-4H,2H2
InChIKeyXNGIQQKCKRMASF-UHFFFAOYSA-N
XLogP2.65
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile 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-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile (CID 2522668) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile?
The InChIKey is XNGIQQKCKRMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N4S/c9-5-3-6(10)7-12-13-8(14(7)4-5)15-2-1-11/h3-4H,2H2.
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile has a molecular weight of 259.12 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 2522668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).