1-methyl-1,2,4-triazole-3-carboxylate

C4H4N3O2- — CID 52987606

IUPAC1-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1cnc(C(=O)[O-])n1
InChIInChI=1S/C4H5N3O2/c1-7-2-5-3(6-7)4(8)9/h2H,1H3,(H,8,9)/p-1
InChIKeyPMEKKJJZHNQEIZ-UHFFFAOYSA-M
MW126.09 g/mol
LogP-1.82
Rot. Bonds1

About 1-methyl-1,2,4-triazole-3-carboxylate

1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 52987606) has the molecular formula C4H4N3O2- and a molecular weight of 126.09 g/mol. Its IUPAC name is 1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID52987606
Molecular FormulaC4H4N3O2-
Molecular Weight126.09 g/mol
Exact Mass126.03
IUPAC Name1-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1cnc(C(=O)[O-])n1
InChIInChI=1S/C4H5N3O2/c1-7-2-5-3(6-7)4(8)9/h2H,1H3,(H,8,9)/p-1
InChIKeyPMEKKJJZHNQEIZ-UHFFFAOYSA-M
XLogP-1.82
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.09
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 1-methyl-1,2,4-triazole-3-carboxylate (CID 52987606) is 1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 1-methyl-1,2,4-triazole-3-carboxylate is Cn1cnc(C(=O)[O-])n1.
What is the InChIKey of 1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is PMEKKJJZHNQEIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2/c1-7-2-5-3(6-7)4(8)9/h2H,1H3,(H,8,9)/p-1.
What are the key properties of 1-methyl-1,2,4-triazole-3-carboxylate?
1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 126.09 g/mol, XLogP of -1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 52987606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).