N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide

C29H23N7O2 — CID 175025705

IUPACN-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccccc1Cn1cc(-c2ccc(C(=O)/N=C/c3cccnc3)cc2)nn1
InChIInChI=1S/C29H23N7O2/c30-25-9-3-4-10-26(25)33-29(38)24-8-2-1-7-23(24)18-36-19-27(34-35-36)21-11-13-22(14-12-21)28(37)32-17-20-6-5-15-31-16-20/h1-17,19H,18,30H2,(H,33,38)/b32-17+
InChIKeyMRQUUWLKKAIMNV-VTNSRFBWSA-N
MW501.55 g/mol
LogP4.48
Rot. Bonds7

About N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide

N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide (PubChem CID 175025705) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide
PubChem CID175025705
Molecular FormulaC29H23N7O2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC NameN-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccccc1Cn1cc(-c2ccc(C(=O)/N=C/c3cccnc3)cc2)nn1
InChIInChI=1S/C29H23N7O2/c30-25-9-3-4-10-26(25)33-29(38)24-8-2-1-7-23(24)18-36-19-27(34-35-36)21-11-13-22(14-12-21)28(37)32-17-20-6-5-15-31-16-20/h1-17,19H,18,30H2,(H,33,38)/b32-17+
InChIKeyMRQUUWLKKAIMNV-VTNSRFBWSA-N
XLogP4.48
TPSA128.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide (CID 175025705) is N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide is Nc1ccccc1NC(=O)c1ccccc1Cn1cc(-c2ccc(C(=O)/N=C/c3cccnc3)cc2)nn1.
What is the InChIKey of N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide?
The InChIKey is MRQUUWLKKAIMNV-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H23N7O2/c30-25-9-3-4-10-26(25)33-29(38)24-8-2-1-7-23(24)18-36-19-27(34-35-36)21-11-13-22(14-12-21)28(37)32-17-20-6-5-15-31-16-20/h1-17,19H,18,30H2,(H,33,38)/b32-17+.
What are the key properties of N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide?
N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide has a molecular weight of 501.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[[4-[4-(pyridin-3-ylmethylidenecarbamoyl)phenyl]triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 175025705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).