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

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

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Related Compounds

3-[2-(4-chlorophenyl)-4-quinolinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2381586
2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
CID 155511061
2-chloro-4-[1-[(2R)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
CID 155532018
6-Chloro-4-phenyl-3-(1-phenyl-5-tetrazolyl)quinoline
CID 1046836
6-Chloro-3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-phenylquinoline
CID 2815430
3-[(5-Benzyltetrazol-1-yl)methyl]-2-chloroquinoline
CID 137659465
8-Chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493752
8-Chloro-5-methyl-1-(4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494275
8-Chloro-5-methyl-1-[4-(6-methyl-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494414
8-Chloro-1-[4-(6-chloro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494553
6-Chloro-8-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoline
CID 53598416
3-Chloro-4-methyl-2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]quinoline
CID 53600114

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).