2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile

C22H23Cl2N5 — CID 45272364

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile
SMILESCc1nnc(C(C(C)C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C
InChIInChI=1S/C22H23Cl2N5/c1-14(2)21(22-27-26-15(3)28(22)4)29(13-17-7-5-6-8-19(17)23)18-10-9-16(12-25)20(24)11-18/h5-11,14,21H,13H2,1-4H3
InChIKeyYFYSNKVPRDMXJF-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.71
Rot. Bonds6

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile (PubChem CID 45272364) has the molecular formula C22H23Cl2N5 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile
PubChem CID45272364
Molecular FormulaC22H23Cl2N5
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile
SMILESCc1nnc(C(C(C)C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C
InChIInChI=1S/C22H23Cl2N5/c1-14(2)21(22-27-26-15(3)28(22)4)29(13-17-7-5-6-8-19(17)23)18-10-9-16(12-25)20(24)11-18/h5-11,14,21H,13H2,1-4H3
InChIKeyYFYSNKVPRDMXJF-UHFFFAOYSA-N
XLogP5.71
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.71
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-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile (CID 45272364) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile is Cc1nnc(C(C(C)C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile?
The InChIKey is YFYSNKVPRDMXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5/c1-14(2)21(22-27-26-15(3)28(22)4)29(13-17-7-5-6-8-19(17)23)18-10-9-16(12-25)20(24)11-18/h5-11,14,21H,13H2,1-4H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile has a molecular weight of 428.37 g/mol, XLogP of 5.71, 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-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropyl]amino]benzonitrile is sourced from PubChem (CID 45272364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).