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

C5H7N3O2 — CID 12888436

IUPACmethyl 4-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nncn1C
InChIInChI=1S/C5H7N3O2/c1-8-3-6-7-4(8)5(9)10-2/h3H,1-2H3
InChIKeyRPRWOWOXTWYHPD-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.40
Rot. Bonds1

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

methyl 4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 12888436) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is methyl 4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,2,4-triazole-3-carboxylate
PubChem CID12888436
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Namemethyl 4-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nncn1C
InChIInChI=1S/C5H7N3O2/c1-8-3-6-7-4(8)5(9)10-2/h3H,1-2H3
InChIKeyRPRWOWOXTWYHPD-UHFFFAOYSA-N
XLogP-0.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1H-1,2,4-triazole-3-carboxylate
CID 2735089
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
1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
methyl 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 74890140
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 4-methyl-1,2,4-triazole-3-carboxylate (CID 12888436) is methyl 4-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 4-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nncn1C.
What is the InChIKey of methyl 4-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is RPRWOWOXTWYHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-8-3-6-7-4(8)5(9)10-2/h3H,1-2H3.
What are the key properties of methyl 4-methyl-1,2,4-triazole-3-carboxylate?
methyl 4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 141.13 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 12888436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).