methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate

C12H12N4O4 — CID 136849882

IUPACmethyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn(C)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N4O4/c1-16-12(19)14-9(15-16)10(17)13-8-5-3-7(4-6-8)11(18)20-2/h3-6H,1-2H3,(H,13,17)(H,14,15,19)
InChIKeyXPCKSSUBXYUCPB-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.15
Rot. Bonds3

About methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate

methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate (PubChem CID 136849882) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate
PubChem CID136849882
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Namemethyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn(C)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N4O4/c1-16-12(19)14-9(15-16)10(17)13-8-5-3-7(4-6-8)11(18)20-2/h3-6H,1-2H3,(H,13,17)(H,14,15,19)
InChIKeyXPCKSSUBXYUCPB-UHFFFAOYSA-N
XLogP0.15
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849862
methyl 4-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzoate
CID 7185953
methyl 4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoate
CID 43406982
methyl 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate
CID 9396061
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
methyl 4-[(6-chloropyridazine-3-carbonyl)amino]benzoate
CID 61041834
methyl 4-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoate
CID 110681771
methyl 4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110692912
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate (CID 136849882) is methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2nn(C)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate?
The InChIKey is XPCKSSUBXYUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-16-12(19)14-9(15-16)10(17)13-8-5-3-7(4-6-8)11(18)20-2/h3-6H,1-2H3,(H,13,17)(H,14,15,19).
What are the key properties of methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate?
methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate has a molecular weight of 276.25 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 136849882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).