methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate

C10H9N3O3 — CID 4912827

IUPACmethyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C10H9N3O3/c1-16-10(15)8-9(14)13(12-11-8)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyNXRGQUOVVSKIAN-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.35
Rot. Bonds2

About methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate

methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate (PubChem CID 4912827) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate
PubChem CID4912827
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Namemethyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C10H9N3O3/c1-16-10(15)8-9(14)13(12-11-8)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyNXRGQUOVVSKIAN-UHFFFAOYSA-N
XLogP0.35
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate
CID 715399
methyl 1-(3,5-dichlorophenyl)-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 2738970
methyl 1-(3-chloro-4-fluorophenyl)-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 2738983
ethyl 1-(3,5-dichlorophenyl)-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 2738966
methyl 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate
CID 4962312
Methyl 4-azido-6-oxo-1-phenyl-pyridazine-3-carboxylate
CID 375230
5-Ethoxy-2-phenyl-2,4-dihydro-3h-pyrazol-3-one
CID 292576
N-Phenyl-malonamic acid methyl ester
CID 564817
5-methoxy-2-phenyl-4H-pyrazol-3-one
CID 15786843
N-(2-fluorophenyl)malonic acid hydrazide
CID 129739696
2-phenyl-5-propoxy-4H-pyrazol-3-one
CID 10632606
ethyl 2-diazo-3-(N-methylanilino)-3-oxopropanoate
CID 101526545

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate (CID 4912827) is methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate?
The InChIKey is NXRGQUOVVSKIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-10(15)8-9(14)13(12-11-8)7-5-3-2-4-6-7/h2-6,12H,1H3.
What are the key properties of methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate?
methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-phenyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 4912827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).