methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate

C10H9N3O3 — CID 135949949

IUPACmethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C10H9N3O3/c1-16-9(14)8-11-10(15)13(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,15)
InChIKeyWAKOVLAELXMNMD-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.35
Rot. Bonds2

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

methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate (PubChem CID 135949949) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate
PubChem CID135949949
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Namemethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C10H9N3O3/c1-16-9(14)8-11-10(15)13(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,15)
InChIKeyWAKOVLAELXMNMD-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate (CID 135949949) is methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
The InChIKey is WAKOVLAELXMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-9(14)8-11-10(15)13(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,15).
What are the key properties of methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
methyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-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-4H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 135949949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).