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

C7H11N3O2 — CID 22950965

IUPACethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C
InChIInChI=1S/C7H11N3O2/c1-4-12-7(11)6-9-8-5(2)10(6)3/h4H2,1-3H3
InChIKeySZLQTUYAWNWGSQ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.30
Rot. Bonds2

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

ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate (PubChem CID 22950965) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate
PubChem CID22950965
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C
InChIInChI=1S/C7H11N3O2/c1-4-12-7(11)6-9-8-5(2)10(6)3/h4H2,1-3H3
InChIKeySZLQTUYAWNWGSQ-UHFFFAOYSA-N
XLogP0.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate (CID 22950965) is ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1C.
What is the InChIKey of ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate?
The InChIKey is SZLQTUYAWNWGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-4-12-7(11)6-9-8-5(2)10(6)3/h4H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate?
ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 22950965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).