2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile

C12H12ClN5 — CID 83076611

IUPAC2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile
SMILESCCc1nc(CC)n(-c2cc(C#N)cc(Cl)n2)n1
InChIInChI=1S/C12H12ClN5/c1-3-10-16-11(4-2)18(17-10)12-6-8(7-14)5-9(13)15-12/h5-6H,3-4H2,1-2H3
InChIKeyUEBHAKWNULIHDH-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.31
Rot. Bonds3

About 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile

2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile (PubChem CID 83076611) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile
PubChem CID83076611
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile
SMILESCCc1nc(CC)n(-c2cc(C#N)cc(Cl)n2)n1
InChIInChI=1S/C12H12ClN5/c1-3-10-16-11(4-2)18(17-10)12-6-8(7-14)5-9(13)15-12/h5-6H,3-4H2,1-2H3
InChIKeyUEBHAKWNULIHDH-UHFFFAOYSA-N
XLogP2.31
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile (CID 83076611) is 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile is CCc1nc(CC)n(-c2cc(C#N)cc(Cl)n2)n1.
What is the InChIKey of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile?
The InChIKey is UEBHAKWNULIHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-3-10-16-11(4-2)18(17-10)12-6-8(7-14)5-9(13)15-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile?
2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile has a molecular weight of 261.72 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 83076611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).