3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

C13H6ClIN4 — CID 103217881

IUPAC3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESN#Cc1ccn2c(-c3ccc(I)c(Cl)c3)nnc2c1
InChIInChI=1S/C13H6ClIN4/c14-10-6-9(1-2-11(10)15)13-18-17-12-5-8(7-16)3-4-19(12)13/h1-6H
InChIKeyPDOCBQFQYZGAQT-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.53
Rot. Bonds1

About 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (PubChem CID 103217881) has the molecular formula C13H6ClIN4 and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
PubChem CID103217881
Molecular FormulaC13H6ClIN4
Molecular Weight380.58 g/mol
Exact Mass379.93
IUPAC Name3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESN#Cc1ccn2c(-c3ccc(I)c(Cl)c3)nnc2c1
InChIInChI=1S/C13H6ClIN4/c14-10-6-9(1-2-11(10)15)13-18-17-12-5-8(7-16)3-4-19(12)13/h1-6H
InChIKeyPDOCBQFQYZGAQT-UHFFFAOYSA-N
XLogP3.53
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393093
3-(4-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393115
3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105392943
3-(3-bromo-5-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393186
3-(5-cyano-2-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393065
3-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 103130033
3-thiophen-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393133
3-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 55267420
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzonitrile
CID 139230149
4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile
CID 43144435
3-(4,5-dibromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393103
3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393137

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The IUPAC name of 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (CID 103217881) is 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.
What is the SMILES notation for 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The canonical SMILES for 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is N#Cc1ccn2c(-c3ccc(I)c(Cl)c3)nnc2c1.
What is the InChIKey of 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The InChIKey is PDOCBQFQYZGAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClIN4/c14-10-6-9(1-2-11(10)15)13-18-17-12-5-8(7-16)3-4-19(12)13/h1-6H.
What are the key properties of 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile has a molecular weight of 380.58 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is sourced from PubChem (CID 103217881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).