2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

C20H19N5 — CID 3593176

IUPAC2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C20H19N5/c1-25(2)18-10-8-16(9-11-18)12-17(14-21)20-22-19(23-24-20)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,23,24)
InChIKeyDNVANFZUADSUPK-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.53
Rot. Bonds5

About 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (PubChem CID 3593176) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
PubChem CID3593176
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C20H19N5/c1-25(2)18-10-8-16(9-11-18)12-17(14-21)20-22-19(23-24-20)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,23,24)
InChIKeyDNVANFZUADSUPK-UHFFFAOYSA-N
XLogP3.53
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3991442
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2839828
(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
CID 20850441
3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135424230
3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile
CID 76517334
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (CID 3593176) is 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is CN(C)c1ccc(C=C(C#N)c2n[nH]c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The InChIKey is DNVANFZUADSUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-25(2)18-10-8-16(9-11-18)12-17(14-21)20-22-19(23-24-20)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile has a molecular weight of 329.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3593176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).