2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile

C20H19Cl2N5 — CID 45273230

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile
SMILESCCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H19Cl2N5/c1-3-19(20-25-24-13-26(20)2)27(12-15-6-4-5-7-17(15)21)16-9-8-14(11-23)18(22)10-16/h4-10,13,19H,3,12H2,1-2H3
InChIKeyPJVZVXZGMSGYOI-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.15
Rot. Bonds6

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile (PubChem CID 45273230) has the molecular formula C20H19Cl2N5 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile
PubChem CID45273230
Molecular FormulaC20H19Cl2N5
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile
SMILESCCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H19Cl2N5/c1-3-19(20-25-24-13-26(20)2)27(12-15-6-4-5-7-17(15)21)16-9-8-14(11-23)18(22)10-16/h4-10,13,19H,3,12H2,1-2H3
InChIKeyPJVZVXZGMSGYOI-UHFFFAOYSA-N
XLogP5.15
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44251621
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 45268083
4-((2-chlorobenzyl)(1-(1-methyl-1H-imidazol-2-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45268950
4-((2-chlorobenzyl)(1-(1-ethyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45271451
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45273222
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273223
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44186997
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 44186998
(S)-2-chloro-4-((cyclobutylmethyl)(3-methyl-1-(1-methyl-1H-tetrazol-5-yl)butyl)amino)benzonitrile
CID 45267222
(R)-2-chloro-4-((cyclobutylmethyl)(3-methyl-1-(1-methyl-1H-tetrazol-5-yl)butyl)amino)benzonitrile
CID 45267223
4-((2-(trifluoromethyl)benzyl)(3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 45267226
4-((2-chlorobenzyl)((1-methyl-1H-tetrazol-5-yl)methyl)amino)-2-chlorobenzonitrile
CID 45268071

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile (CID 45273230) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile is CCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
The InChIKey is PJVZVXZGMSGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5/c1-3-19(20-25-24-13-26(20)2)27(12-15-6-4-5-7-17(15)21)16-9-8-14(11-23)18(22)10-16/h4-10,13,19H,3,12H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile has a molecular weight of 400.31 g/mol, XLogP of 5.15, 6 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-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 45273230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).