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

C21H21Cl2N5 — CID 45268083

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile
SMILESCCCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5/c1-3-6-20(21-26-25-14-27(21)2)28(13-16-7-4-5-8-18(16)22)17-10-9-15(12-24)19(23)11-17/h4-5,7-11,14,20H,3,6,13H2,1-2H3
InChIKeySPSACPMSSOTZPR-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.54
Rot. Bonds7

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

2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile (PubChem CID 45268083) has the molecular formula C21H21Cl2N5 and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile
PubChem CID45268083
Molecular FormulaC21H21Cl2N5
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile
SMILESCCCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5/c1-3-6-20(21-26-25-14-27(21)2)28(13-16-7-4-5-8-18(16)22)17-10-9-15(12-24)19(23)11-17/h4-5,7-11,14,20H,3,6,13H2,1-2H3
InChIKeySPSACPMSSOTZPR-UHFFFAOYSA-N
XLogP5.54
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.54
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-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile (CID 45268083) is 2-chloro-4-[(2-chlorophenyl)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-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile is CCCC(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)butyl]amino]benzonitrile?
The InChIKey is SPSACPMSSOTZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5/c1-3-6-20(21-26-25-14-27(21)2)28(13-16-7-4-5-8-18(16)22)17-10-9-15(12-24)19(23)11-17/h4-5,7-11,14,20H,3,6,13H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile has a molecular weight of 414.34 g/mol, XLogP of 5.54, 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-[1-(4-methyl-1,2,4-triazol-3-yl)butyl]amino]benzonitrile is sourced from PubChem (CID 45268083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).