methyl 2-(2H-triazole-4-carbonylamino)benzoate

C11H10N4O3 — CID 78969246

IUPACmethyl 2-(2H-triazole-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cn[nH]n1
InChIInChI=1S/C11H10N4O3/c1-18-11(17)7-4-2-3-5-8(7)13-10(16)9-6-12-15-14-9/h2-6H,1H3,(H,13,16)(H,12,14,15)
InChIKeyBGDQLWFTJKBIHC-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.84
Rot. Bonds3

About methyl 2-(2H-triazole-4-carbonylamino)benzoate

methyl 2-(2H-triazole-4-carbonylamino)benzoate (PubChem CID 78969246) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is methyl 2-(2H-triazole-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2H-triazole-4-carbonylamino)benzoate
PubChem CID78969246
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Namemethyl 2-(2H-triazole-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cn[nH]n1
InChIInChI=1S/C11H10N4O3/c1-18-11(17)7-4-2-3-5-8(7)13-10(16)9-6-12-15-14-9/h2-6H,1H3,(H,13,16)(H,12,14,15)
InChIKeyBGDQLWFTJKBIHC-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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Related Compounds

N-(2-acetylphenyl)-2H-triazole-4-carboxamide
CID 78969669
N-[2-(dimethylcarbamoyl)phenyl]-2H-triazole-4-carboxamide
CID 78969673
N-[2-(ethoxymethyl)phenyl]-2H-triazole-4-carboxamide
CID 47361062
N-(2-propan-2-yloxyphenyl)-2H-triazole-4-carboxamide
CID 47370046
methyl 2-(pyridazine-4-carbonylamino)benzoate
CID 112706538
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
methyl 2-(isoquinoline-1-carbonylamino)benzoate
CID 110861602
methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103858088
methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate
CID 109180957
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
methyl 2-[[5-(2-methoxyanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199740

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2H-triazole-4-carbonylamino)benzoate?
The IUPAC name of methyl 2-(2H-triazole-4-carbonylamino)benzoate (CID 78969246) is methyl 2-(2H-triazole-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 2-(2H-triazole-4-carbonylamino)benzoate?
The canonical SMILES for methyl 2-(2H-triazole-4-carbonylamino)benzoate is COC(=O)c1ccccc1NC(=O)c1cn[nH]n1.
What is the InChIKey of methyl 2-(2H-triazole-4-carbonylamino)benzoate?
The InChIKey is BGDQLWFTJKBIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-18-11(17)7-4-2-3-5-8(7)13-10(16)9-6-12-15-14-9/h2-6H,1H3,(H,13,16)(H,12,14,15).
What are the key properties of methyl 2-(2H-triazole-4-carbonylamino)benzoate?
methyl 2-(2H-triazole-4-carbonylamino)benzoate 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 2-(2H-triazole-4-carbonylamino)benzoate is sourced from PubChem (CID 78969246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).