methyl 1H-1,2,4-triazole-5-carboxylate

C4H5N3O2 — CID 2735089

IUPACmethyl 1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1ncn[nH]1
InChIInChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
InChIKeyQMPFMODFBNEYJH-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.41
Rot. Bonds1

About methyl 1H-1,2,4-triazole-5-carboxylate

methyl 1H-1,2,4-triazole-5-carboxylate (PubChem CID 2735089) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is methyl 1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1H-1,2,4-triazole-5-carboxylate
PubChem CID2735089
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Namemethyl 1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1ncn[nH]1
InChIInChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
InChIKeyQMPFMODFBNEYJH-UHFFFAOYSA-N
XLogP-0.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-1,2,4-triazole-3-carboxylic acid
CID 295900
methyl 5-amino-1H-(1,2,4)triazole-3-carboxylate
CID 77201
ethyl 4H-1,2,4-triazole-3-carboxylate
CID 255397
ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
methyl 5-amino-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 16754334
methyl 5-chloro-1H-1,2,4-triazole-3-carboxylate
CID 13989241
methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate
CID 12152084
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
methyl 4-methyl-4H-1,2,4-triazole-3-carboxylate
CID 12888436
methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate
CID 45090047
tert-butyl 4H-1,2,4-triazole-3-carboxylate
CID 60160783

Frequently Asked Questions

What is the IUPAC name of methyl 1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 1H-1,2,4-triazole-5-carboxylate (CID 2735089) is methyl 1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 1H-1,2,4-triazole-5-carboxylate is COC(=O)c1ncn[nH]1.
What is the InChIKey of methyl 1H-1,2,4-triazole-5-carboxylate?
The InChIKey is QMPFMODFBNEYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7).
What are the key properties of methyl 1H-1,2,4-triazole-5-carboxylate?
methyl 1H-1,2,4-triazole-5-carboxylate has a molecular weight of 127.10 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 2735089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).