1,5-diethyltriazole-4-carboxylic acid

C7H11N3O2 — CID 54595192

IUPAC1,5-diethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC
InChIInChI=1S/C7H11N3O2/c1-3-5-6(7(11)12)8-9-10(5)4-2/h3-4H2,1-2H3,(H,11,12)
InChIKeyDJYNHENSHQXWEC-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.56
Rot. Bonds3

About 1,5-diethyltriazole-4-carboxylic acid

1,5-diethyltriazole-4-carboxylic acid (PubChem CID 54595192) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1,5-diethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1,5-diethyltriazole-4-carboxylic acid
PubChem CID54595192
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1,5-diethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC
InChIInChI=1S/C7H11N3O2/c1-3-5-6(7(11)12)8-9-10(5)4-2/h3-4H2,1-2H3,(H,11,12)
InChIKeyDJYNHENSHQXWEC-UHFFFAOYSA-N
XLogP0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 1201471
5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054204
1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid
CID 82416413
4,5,6,7-Tetrahydro-[1,2,3]triazolo[1,5-a]pyridine-3-carboxylic acid
CID 83815961
1-ethyl-5-propyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62054904
4H,5H,6H-pyrrolo(1,2-c)(1,2,3)triazole-3-carboxylic acid
CID 84649711
lithium(1+) 5-ethyl-1-methyl-1H-1,2,3-triazole-4-carboxylate
CID 165753072
1-(2-((tert-Butoxycarbonyl)amino)ethyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 177799742
1-(4-Cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid
CID 118646542
1-[(2R)-4-cyano-2-fluorobutyl]-5-ethyltriazole-4-carboxylic acid
CID 118646544
5-Tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
CID 103036544
5-Ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
CID 103036545

Frequently Asked Questions

What is the IUPAC name of 1,5-diethyltriazole-4-carboxylic acid?
The IUPAC name of 1,5-diethyltriazole-4-carboxylic acid (CID 54595192) is 1,5-diethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1,5-diethyltriazole-4-carboxylic acid?
The canonical SMILES for 1,5-diethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC.
What is the InChIKey of 1,5-diethyltriazole-4-carboxylic acid?
The InChIKey is DJYNHENSHQXWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-5-6(7(11)12)8-9-10(5)4-2/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 1,5-diethyltriazole-4-carboxylic acid?
1,5-diethyltriazole-4-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyltriazole-4-carboxylic acid is sourced from PubChem (CID 54595192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).