(E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile

C15H8Cl2N4 — CID 6477933

IUPAC(E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)n1nnc2ccccc21
InChIInChI=1S/C15H8Cl2N4/c16-11-6-5-10(13(17)8-11)7-12(9-18)21-15-4-2-1-3-14(15)19-20-21/h1-8H/b12-7+
InChIKeyUTBBXVLVWZFMMG-KPKJPENVSA-N
MW315.16 g/mol
LogP4.26
Rot. Bonds2

About (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile

(E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 6477933) has the molecular formula C15H8Cl2N4 and a molecular weight of 315.16 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID6477933
Molecular FormulaC15H8Cl2N4
Molecular Weight315.16 g/mol
Exact Mass314.01
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)n1nnc2ccccc21
InChIInChI=1S/C15H8Cl2N4/c16-11-6-5-10(13(17)8-11)7-12(9-18)21-15-4-2-1-3-14(15)19-20-21/h1-8H/b12-7+
InChIKeyUTBBXVLVWZFMMG-KPKJPENVSA-N
XLogP4.26
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)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

1-[[4-(2,4-Dichlorophenyl)phenyl]methyl]benzotriazole
CID 155518831
1-(2-chlorobenzyl)-1H-benzo[d][1,2,3]triazole
CID 889397
1-[(4-Chlorophenyl)methyl]-1H-1,2,3-benzotriazole
CID 894883
2-(Benzotriazol-1-yl)-3-(4-methylphenyl)-acrylonitrile
CID 5932306
(E)-2-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 6474807
1-(2,4-Dichlorobenzyl)-1H-1,2,3-benzotriazole
CID 594606
1-[1-(2,6-Dichloro-benzyl)-piperidin-4-yl]-5-fluoro-1H-benzotriazole
CID 3229039
2-(Benzotriazol-1-yl)-3-phenylacrylonitrile
CID 5914740
(E)-2-(5,6-dichlorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 54576954
(2E)-1-(1H-benzotriazol-1-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 5896488
(2E)-1-(1H-1,2,3-Benzotriazol-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 5897846
(E)-2-(benzotriazol-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 6474818

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 6477933) is (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1Cl)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is UTBBXVLVWZFMMG-KPKJPENVSA-N. The full InChI is InChI=1S/C15H8Cl2N4/c16-11-6-5-10(13(17)8-11)7-12(9-18)21-15-4-2-1-3-14(15)19-20-21/h1-8H/b12-7+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 315.16 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 6477933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).