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

C19H26ClN5 — CID 45270638

IUPAC2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile
SMILESCC(C)CC(c1nncn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H26ClN5/c1-13(2)8-18(19-23-22-12-24(19)5)25(11-14(3)4)16-7-6-15(10-21)17(20)9-16/h6-7,9,12-14,18H,8,11H2,1-5H3
InChIKeyPUNCQCSTQVHMNG-UHFFFAOYSA-N
MW359.91 g/mol
LogP4.59
Rot. Bonds7

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

2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile (PubChem CID 45270638) has the molecular formula C19H26ClN5 and a molecular weight of 359.91 g/mol. Its IUPAC name is 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile
PubChem CID45270638
Molecular FormulaC19H26ClN5
Molecular Weight359.91 g/mol
Exact Mass359.19
IUPAC Name2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile
SMILESCC(C)CC(c1nncn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H26ClN5/c1-13(2)8-18(19-23-22-12-24(19)5)25(11-14(3)4)16-7-6-15(10-21)17(20)9-16/h6-7,9,12-14,18H,8,11H2,1-5H3
InChIKeyPUNCQCSTQVHMNG-UHFFFAOYSA-N
XLogP4.59
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.91
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile (CID 45270638) is 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile is CC(C)CC(c1nncn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
The InChIKey is PUNCQCSTQVHMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5/c1-13(2)8-18(19-23-22-12-24(19)5)25(11-14(3)4)16-7-6-15(10-21)17(20)9-16/h6-7,9,12-14,18H,8,11H2,1-5H3.
What are the key properties of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile?
2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile has a molecular weight of 359.91 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-(2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 45270638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).