2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate

C14H16N4O2 — CID 175378403

IUPAC2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate
SMILES[H]/N=C(/OC(=O)n1cnc(-c2ccccc2)n1)C(C)CC
InChIInChI=1S/C14H16N4O2/c1-3-10(2)12(15)20-14(19)18-9-16-13(17-18)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3/b15-12+
InChIKeyGSMDYDMZDYHFBA-NTCAYCPXSA-N
MW272.31 g/mol
LogP2.95
Rot. Bonds3

About 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate

2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate (PubChem CID 175378403) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Name2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate
PubChem CID175378403
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate
SMILES[H]/N=C(/OC(=O)n1cnc(-c2ccccc2)n1)C(C)CC
InChIInChI=1S/C14H16N4O2/c1-3-10(2)12(15)20-14(19)18-9-16-13(17-18)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3/b15-12+
InChIKeyGSMDYDMZDYHFBA-NTCAYCPXSA-N
XLogP2.95
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate?
The IUPAC name of 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate (CID 175378403) is 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate?
The canonical SMILES for 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate is [H]/N=C(/OC(=O)n1cnc(-c2ccccc2)n1)C(C)CC.
What is the InChIKey of 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate?
The InChIKey is GSMDYDMZDYHFBA-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-10(2)12(15)20-14(19)18-9-16-13(17-18)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3/b15-12+.
What are the key properties of 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate?
2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanimidoyl 3-phenyl-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 175378403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).