2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide

C11H13N5O2 — CID 54858922

IUPAC2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
SMILESCOc1ccc(-n2nc(C)c(C(=O)NN)n2)cc1
InChIInChI=1S/C11H13N5O2/c1-7-10(11(17)13-12)15-16(14-7)8-3-5-9(18-2)6-4-8/h3-6H,12H2,1-2H3,(H,13,17)
InChIKeyKKXSKNOBAYQFBW-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.19
Rot. Bonds3

About 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide

2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide (PubChem CID 54858922) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
PubChem CID54858922
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
SMILESCOc1ccc(-n2nc(C)c(C(=O)NN)n2)cc1
InChIInChI=1S/C11H13N5O2/c1-7-10(11(17)13-12)15-16(14-7)8-3-5-9(18-2)6-4-8/h3-6H,12H2,1-2H3,(H,13,17)
InChIKeyKKXSKNOBAYQFBW-UHFFFAOYSA-N
XLogP0.19
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide (CID 54858922) is 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide is COc1ccc(-n2nc(C)c(C(=O)NN)n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide?
The InChIKey is KKXSKNOBAYQFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7-10(11(17)13-12)15-16(14-7)8-3-5-9(18-2)6-4-8/h3-6H,12H2,1-2H3,(H,13,17).
What are the key properties of 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide?
2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide has a molecular weight of 247.26 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide is sourced from PubChem (CID 54858922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).