methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate

C11H10N4O3 — CID 14316986

IUPACmethyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n(C(=O)c2ccccc2)n1
InChIInChI=1S/C11H10N4O3/c1-18-10(17)8-13-11(12)15(14-8)9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14)
InChIKeyPIICTVAUMDKBNK-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.34
Rot. Bonds2

About methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate

methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate (PubChem CID 14316986) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate
PubChem CID14316986
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Namemethyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n(C(=O)c2ccccc2)n1
InChIInChI=1S/C11H10N4O3/c1-18-10(17)8-13-11(12)15(14-8)9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14)
InChIKeyPIICTVAUMDKBNK-UHFFFAOYSA-N
XLogP0.34
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate (CID 14316986) is methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(N)n(C(=O)c2ccccc2)n1.
What is the InChIKey of methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate?
The InChIKey is PIICTVAUMDKBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-18-10(17)8-13-11(12)15(14-8)9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14).
What are the key properties of methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate?
methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate has a molecular weight of 246.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 14316986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).