4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C35H26N6O — CID 142064171

IUPAC4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESC=C=C(c1ccc2ccccc2n1)N(Cc1nncn1Cc1ccc(C#N)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C35H26N6O/c1-2-34(33-21-16-28-8-6-7-11-32(28)38-33)41(29-17-19-31(20-18-29)42-30-9-4-3-5-10-30)24-35-39-37-25-40(35)23-27-14-12-26(22-36)13-15-27/h3-21,25H,1,23-24H2
InChIKeyOSLLEXXEWLCLGZ-UHFFFAOYSA-N
MW546.63 g/mol
LogP7.37
Rot. Bonds9

About 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 142064171) has the molecular formula C35H26N6O and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID142064171
Molecular FormulaC35H26N6O
Molecular Weight546.63 g/mol
Exact Mass546.22
IUPAC Name4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESC=C=C(c1ccc2ccccc2n1)N(Cc1nncn1Cc1ccc(C#N)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C35H26N6O/c1-2-34(33-21-16-28-8-6-7-11-32(28)38-33)41(29-17-19-31(20-18-29)42-30-9-4-3-5-10-30)24-35-39-37-25-40(35)23-27-14-12-26(22-36)13-15-27/h3-21,25H,1,23-24H2
InChIKeyOSLLEXXEWLCLGZ-UHFFFAOYSA-N
XLogP7.37
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-((4-(4-cyanobenzyl)-4H-1,2,4-triazol-3-yl)methyl)-N-(4-methoxyphenethyl)quinoline-2-carboxamide
CID 23575320
N-((4-(4-cyanobenzyl)-4H-1,2,4-triazol-3-yl)methyl)-N-(4-phenoxyphenyl)quinoline-2-carboxamide
CID 23575326
6-[[4-(4-Methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline
CID 3213532
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360411
2-[4-(4-Methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]quinoline
CID 176429908
4-[[3-[(4-phenoxy-N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 10143057
4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575093
4-[[3-[[N-[(2,3-difluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575096
4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575125
4-[[3-[[N-[(2,4-difluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575127
4-[[3-[[N-[2-(4-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575132
4-[[3-[[N-[(2,6-difluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 23575134

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 142064171) is 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is C=C=C(c1ccc2ccccc2n1)N(Cc1nncn1Cc1ccc(C#N)cc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is OSLLEXXEWLCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N6O/c1-2-34(33-21-16-28-8-6-7-11-32(28)38-33)41(29-17-19-31(20-18-29)42-30-9-4-3-5-10-30)24-35-39-37-25-40(35)23-27-14-12-26(22-36)13-15-27/h3-21,25H,1,23-24H2.
What are the key properties of 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 546.63 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-phenoxy-N-(1-quinolin-2-ylpropa-1,2-dienyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 142064171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).