2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile

C19H17Cl2N5 — CID 45272345

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile
SMILESCC(c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5/c1-13(19-12-25(2)24-23-19)26(11-15-5-3-4-6-17(15)20)16-8-7-14(10-22)18(21)9-16/h3-9,12-13H,11H2,1-2H3
InChIKeyGDXYIWWYZWDRDL-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.76
Rot. Bonds5

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile (PubChem CID 45272345) has the molecular formula C19H17Cl2N5 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile
PubChem CID45272345
Molecular FormulaC19H17Cl2N5
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile
SMILESCC(c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5/c1-13(19-12-25(2)24-23-19)26(11-15-5-3-4-6-17(15)20)16-8-7-14(10-22)18(21)9-16/h3-9,12-13H,11H2,1-2H3
InChIKeyGDXYIWWYZWDRDL-UHFFFAOYSA-N
XLogP4.76
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile 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 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile (CID 45272345) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile is CC(c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile?
The InChIKey is GDXYIWWYZWDRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5/c1-13(19-12-25(2)24-23-19)26(11-15-5-3-4-6-17(15)20)16-8-7-14(10-22)18(21)9-16/h3-9,12-13H,11H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile has a molecular weight of 386.29 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltriazol-4-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 45272345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).