4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C27H28N6 — CID 23575199

IUPAC4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc3ccccc3n2)C2CCCCC2)cc1
InChIInChI=1S/C27H28N6/c28-16-21-10-12-22(13-11-21)17-33-20-29-31-27(33)19-32(25-7-2-1-3-8-25)18-24-15-14-23-6-4-5-9-26(23)30-24/h4-6,9-15,20,25H,1-3,7-8,17-19H2
InChIKeyFUAGCYCAMKMFNH-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.08
Rot. Bonds7

About 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575199) has the molecular formula C27H28N6 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575199
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc3ccccc3n2)C2CCCCC2)cc1
InChIInChI=1S/C27H28N6/c28-16-21-10-12-22(13-11-21)17-33-20-29-31-27(33)19-32(25-7-2-1-3-8-25)18-24-15-14-23-6-4-5-9-26(23)30-24/h4-6,9-15,20,25H,1-3,7-8,17-19H2
InChIKeyFUAGCYCAMKMFNH-UHFFFAOYSA-N
XLogP5.08
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575199) is 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(Cc2ccc3ccccc3n2)C2CCCCC2)cc1.
What is the InChIKey of 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is FUAGCYCAMKMFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6/c28-16-21-10-12-22(13-11-21)17-33-20-29-31-27(33)19-32(25-7-2-1-3-8-25)18-24-15-14-23-6-4-5-9-26(23)30-24/h4-6,9-15,20,25H,1-3,7-8,17-19H2.
What are the key properties of 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 436.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[cyclohexyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).