5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate

C17H20N6O2 — CID 139052371

IUPAC5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate
SMILESC/C(=N\NC(=O)c1nnn(-c2ccc(C)cc2)c1C)c1ccc[nH]1.O
InChIInChI=1S/C17H18N6O.H2O/c1-11-6-8-14(9-7-11)23-13(3)16(20-22-23)17(24)21-19-12(2)15-5-4-10-18-15;/h4-10,18H,1-3H3,(H,21,24);1H2/b19-12+;
InChIKeyQELLCHXVUUVYLY-NNTHFVATSA-N
MW340.39 g/mol
LogP1.54
Rot. Bonds4

About 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate

5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate (PubChem CID 139052371) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate
PubChem CID139052371
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate
SMILESC/C(=N\NC(=O)c1nnn(-c2ccc(C)cc2)c1C)c1ccc[nH]1.O
InChIInChI=1S/C17H18N6O.H2O/c1-11-6-8-14(9-7-11)23-13(3)16(20-22-23)17(24)21-19-12(2)15-5-4-10-18-15;/h4-10,18H,1-3H3,(H,21,24);1H2/b19-12+;
InChIKeyQELLCHXVUUVYLY-NNTHFVATSA-N
XLogP1.54
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.54
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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Related Compounds

4-amino-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135797119
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135775128
N-[2-(3-chlorophenyl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874855
N-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588
N-[2,6-di(propan-2-yl)phenyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 60527228
5-methyl-N-[2-(methylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 120829414
3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119170359
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 94595018
N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
CID 92844358
N'-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]quinoline-2-carbohydrazide
CID 55881693

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate?
The IUPAC name of 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate (CID 139052371) is 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate is C/C(=N\NC(=O)c1nnn(-c2ccc(C)cc2)c1C)c1ccc[nH]1.O.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate?
The InChIKey is QELLCHXVUUVYLY-NNTHFVATSA-N. The full InChI is InChI=1S/C17H18N6O.H2O/c1-11-6-8-14(9-7-11)23-13(3)16(20-22-23)17(24)21-19-12(2)15-5-4-10-18-15;/h4-10,18H,1-3H3,(H,21,24);1H2/b19-12+;.
What are the key properties of 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate?
5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate has a molecular weight of 340.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate is sourced from PubChem (CID 139052371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).