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

C21H21Cl2N5 — CID 45272356

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile
SMILESCC(C)C(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5/c1-14(2)20(21-26-25-13-27(21)3)28(12-16-6-4-5-7-18(16)22)17-9-8-15(11-24)19(23)10-17/h4-10,13-14,20H,12H2,1-3H3
InChIKeyBNFIULLBFOWELZ-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.40
Rot. Bonds6

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

2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile (PubChem CID 45272356) has the molecular formula C21H21Cl2N5 and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile
PubChem CID45272356
Molecular FormulaC21H21Cl2N5
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile
SMILESCC(C)C(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5/c1-14(2)20(21-26-25-13-27(21)3)28(12-16-6-4-5-7-18(16)22)17-9-8-15(11-24)19(23)10-17/h4-10,13-14,20H,12H2,1-3H3
InChIKeyBNFIULLBFOWELZ-UHFFFAOYSA-N
XLogP5.40
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.40
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-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile (CID 45272356) is 2-chloro-4-[(2-chlorophenyl)methyl-[2-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-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile is CC(C)C(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
The InChIKey is BNFIULLBFOWELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5/c1-14(2)20(21-26-25-13-27(21)3)28(12-16-6-4-5-7-18(16)22)17-9-8-15(11-24)19(23)10-17/h4-10,13-14,20H,12H2,1-3H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile has a molecular weight of 414.34 g/mol, XLogP of 5.40, 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-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 45272356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).