5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile

C15H11ClN6O — CID 167917639

IUPAC5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESCn1c(-c2ccc(Cl)cn2)nn(Cc2cncc(C#N)c2)c1=O
InChIInChI=1S/C15H11ClN6O/c1-21-14(13-3-2-12(16)8-19-13)20-22(15(21)23)9-11-4-10(5-17)6-18-7-11/h2-4,6-8H,9H2,1H3
InChIKeyIOQSIJBFOGQXEK-UHFFFAOYSA-N
MW326.75 g/mol
LogP1.61
Rot. Bonds3

About 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile

5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 167917639) has the molecular formula C15H11ClN6O and a molecular weight of 326.75 g/mol. Its IUPAC name is 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID167917639
Molecular FormulaC15H11ClN6O
Molecular Weight326.75 g/mol
Exact Mass326.07
IUPAC Name5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESCn1c(-c2ccc(Cl)cn2)nn(Cc2cncc(C#N)c2)c1=O
InChIInChI=1S/C15H11ClN6O/c1-21-14(13-3-2-12(16)8-19-13)20-22(15(21)23)9-11-4-10(5-17)6-18-7-11/h2-4,6-8H,9H2,1H3
InChIKeyIOQSIJBFOGQXEK-UHFFFAOYSA-N
XLogP1.61
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyridine
CID 167062904
5-[(1-ethoxy-3-oxoindazol-2-yl)methyl]pyridine-3-carbonitrile
CID 19805530
5-chloropyridine-3-carbonitrile
CID 12645070
4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
CID 11989872
5-(fluoromethyl)pyridine-3-carbonitrile
CID 174750728
6-(5-chloro-2-methylphenyl)pyridine-3-carbonitrile
CID 82391149
5-[1-amino-3-(4-chlorophenyl)butan-2-yl]pyridine-3-carbonitrile;hydrochloride
CID 69145462
3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile
CID 146606523
1-(5-chloro-2-pyridinyl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
CID 11536083
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006
5-(2-methoxyethyl)pyridine-3-carbonitrile
CID 167161685

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile (CID 167917639) is 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile is Cn1c(-c2ccc(Cl)cn2)nn(Cc2cncc(C#N)c2)c1=O.
What is the InChIKey of 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is IOQSIJBFOGQXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O/c1-21-14(13-3-2-12(16)8-19-13)20-22(15(21)23)9-11-4-10(5-17)6-18-7-11/h2-4,6-8H,9H2,1H3.
What are the key properties of 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile?
5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 326.75 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167917639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).