ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate

C8H13N3O2 — CID 162787555

IUPACethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)nn1CC
InChIInChI=1S/C8H13N3O2/c1-4-11-7(8(12)13-5-2)9-6(3)10-11/h4-5H2,1-3H3
InChIKeyGDIMTHAYUSCYIV-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.78
Rot. Bonds3

About ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 162787555) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID162787555
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)nn1CC
InChIInChI=1S/C8H13N3O2/c1-4-11-7(8(12)13-5-2)9-6(3)10-11/h4-5H2,1-3H3
InChIKeyGDIMTHAYUSCYIV-UHFFFAOYSA-N
XLogP0.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 63382088
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 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
ethyl 1,3-dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 63356234
ethyl 5-cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63381651
ethyl 5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 122163763
lithium dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate (CID 162787555) is ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)nn1CC.
What is the InChIKey of ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is GDIMTHAYUSCYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-11-7(8(12)13-5-2)9-6(3)10-11/h4-5H2,1-3H3.
What are the key properties of ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 162787555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).