3-ethyl-5-methyltriazole-4-carboxylic acid

C6H9N3O2 — CID 82416413

IUPAC3-ethyl-5-methyltriazole-4-carboxylic acid
SMILESCCn1nnc(C)c1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-3-9-5(6(10)11)4(2)7-8-9/h3H2,1-2H3,(H,10,11)
InChIKeyUPBBEZWZHPWDMT-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.30
Rot. Bonds2

About 3-ethyl-5-methyltriazole-4-carboxylic acid

3-ethyl-5-methyltriazole-4-carboxylic acid (PubChem CID 82416413) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-ethyl-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-methyltriazole-4-carboxylic acid
PubChem CID82416413
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-ethyl-5-methyltriazole-4-carboxylic acid
SMILESCCn1nnc(C)c1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-3-9-5(6(10)11)4(2)7-8-9/h3H2,1-2H3,(H,10,11)
InChIKeyUPBBEZWZHPWDMT-UHFFFAOYSA-N
XLogP0.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-5-methyltriazole-4-carboxylic acid (CID 82416413) is 3-ethyl-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-5-methyltriazole-4-carboxylic acid is CCn1nnc(C)c1C(=O)O.
What is the InChIKey of 3-ethyl-5-methyltriazole-4-carboxylic acid?
The InChIKey is UPBBEZWZHPWDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-9-5(6(10)11)4(2)7-8-9/h3H2,1-2H3,(H,10,11).
What are the key properties of 3-ethyl-5-methyltriazole-4-carboxylic acid?
3-ethyl-5-methyltriazole-4-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82416413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).