6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile

C18H17ClN4 — CID 23151572

IUPAC6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2nc(-c3ccccc3)nn2c1Cl
InChIInChI=1S/C18H17ClN4/c1-3-4-10-14-12(2)15(11-20)18-21-17(22-23(18)16(14)19)13-8-6-5-7-9-13/h5-9H,3-4,10H2,1-2H3
InChIKeyUFIOFCUETWPDRX-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.57
Rot. Bonds4

About 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile

6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile (PubChem CID 23151572) has the molecular formula C18H17ClN4 and a molecular weight of 324.81 g/mol. Its IUPAC name is 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
PubChem CID23151572
Molecular FormulaC18H17ClN4
Molecular Weight324.81 g/mol
Exact Mass324.11
IUPAC Name6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2nc(-c3ccccc3)nn2c1Cl
InChIInChI=1S/C18H17ClN4/c1-3-4-10-14-12(2)15(11-20)18-21-17(22-23(18)16(14)19)13-8-6-5-7-9-13/h5-9H,3-4,10H2,1-2H3
InChIKeyUFIOFCUETWPDRX-UHFFFAOYSA-N
XLogP4.57
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-5-chloro-7-methyl-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 23151509
6-butyl-5-[2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 23151635
5-chloro-7-methyl-6-phenyl-2-(2-phenylmethoxyethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 23151473
5-chloro-7-methyl-6-phenyl-2-(1-phenylmethoxyethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 23151639
7-(4-bromophenyl)-2,5-diphenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 141474015
(5E)-5-benzylidene-2-(4-phenylphenyl)pyrrolo[1,2-b][1,2,4]triazole-6,7-dicarbonitrile
CID 70888367
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 59055237
5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole
CID 175254788
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
4-butyl-5,6-dimethyl-2-phenylpyrimidine
CID 138967628

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
The IUPAC name of 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile (CID 23151572) is 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile.
What is the SMILES notation for 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
The canonical SMILES for 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile is CCCCc1c(C)c(C#N)c2nc(-c3ccccc3)nn2c1Cl.
What is the InChIKey of 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
The InChIKey is UFIOFCUETWPDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4/c1-3-4-10-14-12(2)15(11-20)18-21-17(22-23(18)16(14)19)13-8-6-5-7-9-13/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile has a molecular weight of 324.81 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23151572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).