1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide

C17H16N6O — CID 44574573

IUPAC1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccccc1
InChIInChI=1S/C17H16N6O/c1-13-16(17(24)20-18-12-14-8-4-2-5-9-14)19-22-23(13)21-15-10-6-3-7-11-15/h2-12,21H,1H3,(H,20,24)/b18-12+
InChIKeyMDXNKDQZMNUNBQ-LDADJPATSA-N
MW320.36 g/mol
LogP2.23
Rot. Bonds5

About 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide

1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 44574573) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID44574573
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccccc1
InChIInChI=1S/C17H16N6O/c1-13-16(17(24)20-18-12-14-8-4-2-5-9-14)19-22-23(13)21-15-10-6-3-7-11-15/h2-12,21H,1H3,(H,20,24)/b18-12+
InChIKeyMDXNKDQZMNUNBQ-LDADJPATSA-N
XLogP2.23
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide (CID 44574573) is 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccccc1.
What is the InChIKey of 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is MDXNKDQZMNUNBQ-LDADJPATSA-N. The full InChI is InChI=1S/C17H16N6O/c1-13-16(17(24)20-18-12-14-8-4-2-5-9-14)19-22-23(13)21-15-10-6-3-7-11-15/h2-12,21H,1H3,(H,20,24)/b18-12+.
What are the key properties of 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 320.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 44574573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).