5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile

C12H9ClN4 — CID 82204604

IUPAC5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
SMILESC=CCn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C12H9ClN4/c1-2-7-17-12(11(8-14)15-16-17)9-5-3-4-6-10(9)13/h2-6H,1,7H2
InChIKeyOUKYYRZBCDJSNI-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.66
Rot. Bonds3

About 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile

5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile (PubChem CID 82204604) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
PubChem CID82204604
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
SMILESC=CCn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C12H9ClN4/c1-2-7-17-12(11(8-14)15-16-17)9-5-3-4-6-10(9)13/h2-6H,1,7H2
InChIKeyOUKYYRZBCDJSNI-UHFFFAOYSA-N
XLogP2.66
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile
CID 82206523
5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile
CID 82210297
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 94935754
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
3-prop-2-enylbenzo[f]benzotriazole-4,9-dione
CID 66750002
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
5,6-bis(2-chlorophenyl)pyrazine-2,3-dicarbonitrile
CID 132588447
4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile
CID 139674026
5-(2-chlorophenyl)-2H-triazole-4-carbonitrile
CID 82377911

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile (CID 82204604) is 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile is C=CCn1nnc(C#N)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile?
The InChIKey is OUKYYRZBCDJSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c1-2-7-17-12(11(8-14)15-16-17)9-5-3-4-6-10(9)13/h2-6H,1,7H2.
What are the key properties of 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile?
5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile has a molecular weight of 244.69 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile is sourced from PubChem (CID 82204604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).