4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile

C19H13N5 — CID 95041767

IUPAC4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile
SMILESCn1c(/C(C#N)=C/c2ccc(C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H13N5/c1-24-18(16-5-3-2-4-6-16)22-23-19(24)17(13-21)11-14-7-9-15(12-20)10-8-14/h2-11H,1H3/b17-11+
InChIKeyBIWZELFMLAJURJ-GZTJUZNOSA-N
MW311.35 g/mol
LogP3.42
Rot. Bonds3

About 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile

4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile (PubChem CID 95041767) has the molecular formula C19H13N5 and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile
PubChem CID95041767
Molecular FormulaC19H13N5
Molecular Weight311.35 g/mol
Exact Mass311.12
IUPAC Name4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile
SMILESCn1c(/C(C#N)=C/c2ccc(C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H13N5/c1-24-18(16-5-3-2-4-6-16)22-23-19(24)17(13-21)11-14-7-9-15(12-20)10-8-14/h2-11H,1H3/b17-11+
InChIKeyBIWZELFMLAJURJ-GZTJUZNOSA-N
XLogP3.42
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 47498579
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 47073004
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 60583420
(Z)-3-(2,3-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 47498440
(2Z,4E)-5-(furan-2-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)penta-2,4-dienenitrile
CID 51096526
(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822
(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile
CID 11790880
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(Z)-3-[4-[(E)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)ethenyl]phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 99708009

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile (CID 95041767) is 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile is Cn1c(/C(C#N)=C/c2ccc(C#N)cc2)nnc1-c1ccccc1.
What is the InChIKey of 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile?
The InChIKey is BIWZELFMLAJURJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H13N5/c1-24-18(16-5-3-2-4-6-16)22-23-19(24)17(13-21)11-14-7-9-15(12-20)10-8-14/h2-11H,1H3/b17-11+.
What are the key properties of 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile?
4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile has a molecular weight of 311.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]benzonitrile is sourced from PubChem (CID 95041767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).