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

C28H23ClN6 — CID 23575152

IUPAC4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2cccc(Cl)c2)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H23ClN6/c29-25-6-3-4-23(14-25)16-34(18-26-13-12-24-5-1-2-7-27(24)32-26)19-28-33-31-20-35(28)17-22-10-8-21(15-30)9-11-22/h1-14,20H,16-19H2
InChIKeyLTVCAUDKNPASRM-UHFFFAOYSA-N
MW478.99 g/mol
LogP5.60
Rot. Bonds8

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

4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575152) has the molecular formula C28H23ClN6 and a molecular weight of 478.99 g/mol. Its IUPAC name is 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575152
Molecular FormulaC28H23ClN6
Molecular Weight478.99 g/mol
Exact Mass478.17
IUPAC Name4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2cccc(Cl)c2)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H23ClN6/c29-25-6-3-4-23(14-25)16-34(18-26-13-12-24-5-1-2-7-27(24)32-26)19-28-33-31-20-35(28)17-22-10-8-21(15-30)9-11-22/h1-14,20H,16-19H2
InChIKeyLTVCAUDKNPASRM-UHFFFAOYSA-N
XLogP5.60
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.99
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575152) is 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(Cc2cccc(Cl)c2)Cc2ccc3ccccc3n2)cc1.
What is the InChIKey of 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is LTVCAUDKNPASRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6/c29-25-6-3-4-23(14-25)16-34(18-26-13-12-24-5-1-2-7-27(24)32-26)19-28-33-31-20-35(28)17-22-10-8-21(15-30)9-11-22/h1-14,20H,16-19H2.
What are the key properties of 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 478.99 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(3-chlorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).