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

C22H23Cl2N5 — CID 45271461

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile
SMILESCC(C)CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H23Cl2N5/c1-15(2)10-21(22-27-26-14-28(22)3)29(13-17-6-4-5-7-19(17)23)18-9-8-16(12-25)20(24)11-18/h4-9,11,14-15,21H,10,13H2,1-3H3
InChIKeyFDKBEZMUANVMMK-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.79
Rot. Bonds7

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

2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile (PubChem CID 45271461) has the molecular formula C22H23Cl2N5 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile
PubChem CID45271461
Molecular FormulaC22H23Cl2N5
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile
SMILESCC(C)CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H23Cl2N5/c1-15(2)10-21(22-27-26-14-28(22)3)29(13-17-6-4-5-7-19(17)23)18-9-8-16(12-25)20(24)11-18/h4-9,11,14-15,21H,10,13H2,1-3H3
InChIKeyFDKBEZMUANVMMK-UHFFFAOYSA-N
XLogP5.79
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile (CID 45271461) is 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile is CC(C)CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile?
The InChIKey is FDKBEZMUANVMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5/c1-15(2)10-21(22-27-26-14-28(22)3)29(13-17-6-4-5-7-19(17)23)18-9-8-16(12-25)20(24)11-18/h4-9,11,14-15,21H,10,13H2,1-3H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile has a molecular weight of 428.37 g/mol, XLogP of 5.79, 7 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-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile is sourced from PubChem (CID 45271461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).