(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile

C18H10Cl2N4O — CID 134040824

IUPAC(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-n2cncn2)cc1)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H10Cl2N4O/c19-15-2-1-3-16(20)17(15)18(25)13(9-21)8-12-4-6-14(7-5-12)24-11-22-10-23-24/h1-8,10-11H/b13-8+
InChIKeyLJKKNPGPXVYDDZ-MDWZMJQESA-N
MW369.21 g/mol
LogP4.36
Rot. Bonds4

About (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile

(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile (PubChem CID 134040824) has the molecular formula C18H10Cl2N4O and a molecular weight of 369.21 g/mol. Its IUPAC name is (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
PubChem CID134040824
Molecular FormulaC18H10Cl2N4O
Molecular Weight369.21 g/mol
Exact Mass368.02
IUPAC Name(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-n2cncn2)cc1)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H10Cl2N4O/c19-15-2-1-3-16(20)17(15)18(25)13(9-21)8-12-4-6-14(7-5-12)24-11-22-10-23-24/h1-8,10-11H/b13-8+
InChIKeyLJKKNPGPXVYDDZ-MDWZMJQESA-N
XLogP4.36
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile (CID 134040824) is (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(-n2cncn2)cc1)C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
The InChIKey is LJKKNPGPXVYDDZ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H10Cl2N4O/c19-15-2-1-3-16(20)17(15)18(25)13(9-21)8-12-4-6-14(7-5-12)24-11-22-10-23-24/h1-8,10-11H/b13-8+.
What are the key properties of (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile?
(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile has a molecular weight of 369.21 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 134040824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).