(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile

C19H15ClN4 — CID 67877184

IUPAC(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
SMILESN#CC(/C=C/c1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H15ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-11,14-15H,13H2/b11-10+
InChIKeyAMINRWDRIRJKAQ-ZHACJKMWSA-N
MW334.81 g/mol
LogP4.11
Rot. Bonds5

About (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile

(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile (PubChem CID 67877184) has the molecular formula C19H15ClN4 and a molecular weight of 334.81 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
PubChem CID67877184
Molecular FormulaC19H15ClN4
Molecular Weight334.81 g/mol
Exact Mass334.10
IUPAC Name(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
SMILESN#CC(/C=C/c1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H15ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-11,14-15H,13H2/b11-10+
InChIKeyAMINRWDRIRJKAQ-ZHACJKMWSA-N
XLogP4.11
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 40634106
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 23052508
4-phenyl-2-(4-phenylphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 19910726
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile
CID 139651598
4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
CID 3269103
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
CID 15390071
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanamide
CID 19956965
4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 15036518
1-(4-chlorophenyl)-1-(1-phenylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 68954467
1-(4-chlorophenyl)-2-(4-phenylphenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 22905746

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile?
The IUPAC name of (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile (CID 67877184) is (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile?
The canonical SMILES for (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile is N#CC(/C=C/c1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile?
The InChIKey is AMINRWDRIRJKAQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-11,14-15H,13H2/b11-10+.
What are the key properties of (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile?
(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile has a molecular weight of 334.81 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile is sourced from PubChem (CID 67877184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).