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

C6H9N3O3 — CID 163732151

IUPACmethyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(=O)n1C
InChIInChI=1S/C6H9N3O3/c1-8-4(5(10)12-3)7-9(2)6(8)11/h1-3H3
InChIKeyLAMVDKJCHBEMHS-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.09
Rot. Bonds1

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

methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate (PubChem CID 163732151) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate
PubChem CID163732151
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(=O)n1C
InChIInChI=1S/C6H9N3O3/c1-8-4(5(10)12-3)7-9(2)6(8)11/h1-3H3
InChIKeyLAMVDKJCHBEMHS-UHFFFAOYSA-N
XLogP-1.09
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetate
CID 86645296
ethyl 1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxylate
CID 172235655
methyl 1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxylate
CID 172236011
Methyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81947239
1,4-Dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82467878
Methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate
CID 130619281
2-[3-(methoxymethyl)-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetic acid
CID 166000631

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate (CID 163732151) is methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate is COC(=O)c1nn(C)c(=O)n1C.
What is the InChIKey of methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate?
The InChIKey is LAMVDKJCHBEMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-8-4(5(10)12-3)7-9(2)6(8)11/h1-3H3.
What are the key properties of methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate?
methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate has a molecular weight of 171.16 g/mol, XLogP of -1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 163732151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).