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

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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).