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

C10H8N3O3- — CID 71434654

IUPAC2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCn1c(C(=O)[O-])nc(=O)n1-c1ccccc1
InChIInChI=1S/C10H9N3O3/c1-12-8(9(14)15)11-10(16)13(12)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/p-1
InChIKeyCUZOPJUWFLLCFQ-UHFFFAOYSA-M
MW218.19 g/mol
LogP-1.07
Rot. Bonds2

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

2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 71434654) has the molecular formula C10H8N3O3- and a molecular weight of 218.19 g/mol. Its IUPAC name is 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID71434654
Molecular FormulaC10H8N3O3-
Molecular Weight218.19 g/mol
Exact Mass218.06
IUPAC Name2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCn1c(C(=O)[O-])nc(=O)n1-c1ccccc1
InChIInChI=1S/C10H9N3O3/c1-12-8(9(14)15)11-10(16)13(12)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/p-1
InChIKeyCUZOPJUWFLLCFQ-UHFFFAOYSA-M
XLogP-1.07
TPSA79.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 2294161
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid
CID 170985188
1-ethyl-2,5-diphenyl-1,2,4-triazol-3-one
CID 14708613
2-(4-chlorophenyl)-1,5-dimethyl-1,2,4-triazol-3-one
CID 14708603
2,5-dimethyl-1-phenylpyrazol-3-one
CID 555724
1-phenylpyrrole-3,4-dicarboxylate
CID 6947546
2,4-dimethyl-5-oxo-1-phenylpyrazole-3-carbaldehyde
CID 2394060
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 7434966
4-iodo-1-methyl-2-phenylpyrazol-3-one
CID 134097114
5-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylpyrazole-4-carboxamide
CID 110452089

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate (CID 71434654) is 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate is Cn1c(C(=O)[O-])nc(=O)n1-c1ccccc1.
What is the InChIKey of 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is CUZOPJUWFLLCFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N3O3/c1-12-8(9(14)15)11-10(16)13(12)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/p-1.
What are the key properties of 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate?
2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 218.19 g/mol, XLogP of -1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 71434654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).