5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile

C13H13ClN4 — CID 82208681

IUPAC5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
SMILESCC(C)Cn1nnc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-3-5-11(14)6-4-10/h3-6,9H,8H2,1-2H3
InChIKeyCGFULEVOOGABRW-UHFFFAOYSA-N
MW260.73 g/mol
LogP3.13
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile

5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 82208681) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID82208681
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
SMILESCC(C)Cn1nnc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-3-5-11(14)6-4-10/h3-6,9H,8H2,1-2H3
InChIKeyCGFULEVOOGABRW-UHFFFAOYSA-N
XLogP3.13
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
CID 82208762
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
CID 82210762
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82208738
1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
CID 94940131
5-(4-chlorophenyl)-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196524
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile (CID 82208681) is 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile is CC(C)Cn1nnc(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is CGFULEVOOGABRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-3-5-11(14)6-4-10/h3-6,9H,8H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 260.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).