N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

C25H20N6O — CID 135685446

IUPACN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H20N6O/c1-17-21(20-14-8-9-15-22(20)27-17)16-26-29-25(32)23-28-24(18-10-4-2-5-11-18)31(30-23)19-12-6-3-7-13-19/h2-16,27H,1H3,(H,29,32)/b26-16+
InChIKeyHPTUEBMFASAXAL-WGOQTCKBSA-N
MW420.48 g/mol
LogP4.49
Rot. Bonds5

About N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 135685446) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID135685446
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H20N6O/c1-17-21(20-14-8-9-15-22(20)27-17)16-26-29-25(32)23-28-24(18-10-4-2-5-11-18)31(30-23)19-12-6-3-7-13-19/h2-16,27H,1H3,(H,29,32)/b26-16+
InChIKeyHPTUEBMFASAXAL-WGOQTCKBSA-N
XLogP4.49
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 135685446) is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is HPTUEBMFASAXAL-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H20N6O/c1-17-21(20-14-8-9-15-22(20)27-17)16-26-29-25(32)23-28-24(18-10-4-2-5-11-18)31(30-23)19-12-6-3-7-13-19/h2-16,27H,1H3,(H,29,32)/b26-16+.
What are the key properties of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135685446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).