methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate

C11H10N4O3 — CID 2314281

IUPACmethyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16)
InChIKeyAHBGDSREPWVVFA-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.84
Rot. Bonds3

About methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate

methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate (PubChem CID 2314281) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate
PubChem CID2314281
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Namemethyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16)
InChIKeyAHBGDSREPWVVFA-UHFFFAOYSA-N
XLogP0.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate (CID 2314281) is methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NC(=O)c2ccccc2)n[nH]1.
What is the InChIKey of methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is AHBGDSREPWVVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16).
What are the key properties of methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate?
methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 246.23 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 2314281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).