N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

C23H15ClN6O2 — CID 135957695

IUPACN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H15ClN6O2/c24-15-11-12-18-17(13-15)19(22(31)25-18)27-28-23(32)20-26-21(14-7-3-1-4-8-14)30(29-20)16-9-5-2-6-10-16/h1-13,25,31H/b28-27+
InChIKeyBGBXWXUXLTWOFP-BYYHNAKLSA-N
MW442.87 g/mol
LogP5.70
Rot. Bonds4

About N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 135957695) has the molecular formula C23H15ClN6O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID135957695
Molecular FormulaC23H15ClN6O2
Molecular Weight442.87 g/mol
Exact Mass442.09
IUPAC NameN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H15ClN6O2/c24-15-11-12-18-17(13-15)19(22(31)25-18)27-28-23(32)20-26-21(14-7-3-1-4-8-14)30(29-20)16-9-5-2-6-10-16/h1-13,25,31H/b28-27+
InChIKeyBGBXWXUXLTWOFP-BYYHNAKLSA-N
XLogP5.70
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 135957695) is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is BGBXWXUXLTWOFP-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H15ClN6O2/c24-15-11-12-18-17(13-15)19(22(31)25-18)27-28-23(32)20-26-21(14-7-3-1-4-8-14)30(29-20)16-9-5-2-6-10-16/h1-13,25,31H/b28-27+.
What are the key properties of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 442.87 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135957695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).