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

C8H13N3O2 — CID 162787554

IUPACethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(CC)n1
InChIInChI=1S/C8H13N3O2/c1-4-11-6(3)9-7(10-11)8(12)13-5-2/h4-5H2,1-3H3
InChIKeyKXNUYXFWELHFBX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.78
Rot. Bonds3

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

ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 162787554) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID162787554
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(CC)n1
InChIInChI=1S/C8H13N3O2/c1-4-11-6(3)9-7(10-11)8(12)13-5-2/h4-5H2,1-3H3
InChIKeyKXNUYXFWELHFBX-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate (CID 162787554) is ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)n(CC)n1.
What is the InChIKey of ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is KXNUYXFWELHFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-11-6(3)9-7(10-11)8(12)13-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 1-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 1-ethyl-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 162787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).