N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide

C33H24N6O2 — CID 23575326

IUPACN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(C(=O)c2ccc3ccccc3n2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C33H24N6O2/c34-20-24-10-12-25(13-11-24)21-38-23-35-37-32(38)22-39(33(40)31-19-14-26-6-4-5-9-30(26)36-31)27-15-17-29(18-16-27)41-28-7-2-1-3-8-28/h1-19,23H,21-22H2
InChIKeyAYJMTZHIZXFBFE-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.39
Rot. Bonds8

About N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide

N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide (PubChem CID 23575326) has the molecular formula C33H24N6O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide
PubChem CID23575326
Molecular FormulaC33H24N6O2
Molecular Weight536.60 g/mol
Exact Mass536.20
IUPAC NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(C(=O)c2ccc3ccccc3n2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C33H24N6O2/c34-20-24-10-12-25(13-11-24)21-38-23-35-37-32(38)22-39(33(40)31-19-14-26-6-4-5-9-30(26)36-31)27-15-17-29(18-16-27)41-28-7-2-1-3-8-28/h1-19,23H,21-22H2
InChIKeyAYJMTZHIZXFBFE-UHFFFAOYSA-N
XLogP6.39
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide with MolForge

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Related Compounds

N-(4-bromophenethyl)-N-((4-(4-cyanobenzyl)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxyquinoline-2-carboxamide
CID 23575252
N-((4-(4-cyanobenzyl)-4H-1,2,4-triazol-3-yl)methyl)-N-(4-methoxyphenethyl)quinoline-2-carboxamide
CID 23575320
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273421
N-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl)-4-phenoxypyridine-2-carboxamide
CID 162696715
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide
CID 10301778
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide
CID 23575322
N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide
CID 89200072
N-benzyl-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]quinoline-2-carboxamide;N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide;(E)-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3-[3-(1,1-difluoroethyl)phenyl]-N-[(2,4-difluorophenyl)methyl]prop-2-enamide;4-[[3-[[N-[(2,6-difluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane
CID 157839985
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-3-methyl-1H-indene-2-carboxamide;N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]benzamide;N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide;4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 162110586
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide
CID 166323844
4-[[3-[[1-Phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575088
4-[[3-[[2-(4-Methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575133

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide?
The IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide (CID 23575326) is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide?
The canonical SMILES for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide is N#Cc1ccc(Cn2cnnc2CN(C(=O)c2ccc3ccccc3n2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide?
The InChIKey is AYJMTZHIZXFBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O2/c34-20-24-10-12-25(13-11-24)21-38-23-35-37-32(38)22-39(33(40)31-19-14-26-6-4-5-9-30(26)36-31)27-15-17-29(18-16-27)41-28-7-2-1-3-8-28/h1-19,23H,21-22H2.
What are the key properties of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide?
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(4-phenoxyphenyl)quinoline-2-carboxamide is sourced from PubChem (CID 23575326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).