5-benzyl-1-ethyltriazole-4-carboxylic acid

C12H13N3O2 — CID 82207159

IUPAC5-benzyl-1-ethyltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-15-10(11(12(16)17)13-14-15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyKCPQZLKBHLGVJZ-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.59
Rot. Bonds4

About 5-benzyl-1-ethyltriazole-4-carboxylic acid

5-benzyl-1-ethyltriazole-4-carboxylic acid (PubChem CID 82207159) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 5-benzyl-1-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-ethyltriazole-4-carboxylic acid
PubChem CID82207159
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name5-benzyl-1-ethyltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-15-10(11(12(16)17)13-14-15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyKCPQZLKBHLGVJZ-UHFFFAOYSA-N
XLogP1.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-ethyltriazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-ethyltriazole-4-carboxylic acid (CID 82207159) is 5-benzyl-1-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-ethyltriazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-ethyltriazole-4-carboxylic acid?
The InChIKey is KCPQZLKBHLGVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-15-10(11(12(16)17)13-14-15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 5-benzyl-1-ethyltriazole-4-carboxylic acid?
5-benzyl-1-ethyltriazole-4-carboxylic acid has a molecular weight of 231.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 82207159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).