1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile

C14H15ClN4 — CID 82196308

IUPAC1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(Cl)cc1-n1nnc(C#N)c1CC(C)C
InChIInChI=1S/C14H15ClN4/c1-9(2)6-14-12(8-16)17-18-19(14)13-7-11(15)5-4-10(13)3/h4-5,7,9H,6H2,1-3H3
InChIKeyFHURJEUJSIKTST-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.30
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile

1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 82196308) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID82196308
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(Cl)cc1-n1nnc(C#N)c1CC(C)C
InChIInChI=1S/C14H15ClN4/c1-9(2)6-14-12(8-16)17-18-19(14)13-7-11(15)5-4-10(13)3/h4-5,7,9H,6H2,1-3H3
InChIKeyFHURJEUJSIKTST-UHFFFAOYSA-N
XLogP3.30
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile (CID 82196308) is 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile is Cc1ccc(Cl)cc1-n1nnc(C#N)c1CC(C)C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is FHURJEUJSIKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9(2)6-14-12(8-16)17-18-19(14)13-7-11(15)5-4-10(13)3/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 274.75 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).