1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile

C16H11ClN4 — CID 82195223

IUPAC1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-n1nnc(C#N)c1-c1ccccc1
InChIInChI=1S/C16H11ClN4/c1-11-9-13(17)7-8-15(11)21-16(14(10-18)19-20-21)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyVNEICCPDOMSIJE-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.77
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile

1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile (PubChem CID 82195223) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
PubChem CID82195223
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-n1nnc(C#N)c1-c1ccccc1
InChIInChI=1S/C16H11ClN4/c1-11-9-13(17)7-8-15(11)21-16(14(10-18)19-20-21)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyVNEICCPDOMSIJE-UHFFFAOYSA-N
XLogP3.77
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile (CID 82195223) is 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile is Cc1cc(Cl)ccc1-n1nnc(C#N)c1-c1ccccc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile?
The InChIKey is VNEICCPDOMSIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c1-11-9-13(17)7-8-15(11)21-16(14(10-18)19-20-21)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile?
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile has a molecular weight of 294.75 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 82195223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).