5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid

C10H17N3O2 — CID 107886070

IUPAC5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid
SMILESCCCC(C)n1nnc(C(=O)O)c1CC
InChIInChI=1S/C10H17N3O2/c1-4-6-7(3)13-8(5-2)9(10(14)15)11-12-13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyJAWCYJAXPHPQMX-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.90
Rot. Bonds5

About 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid

5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid (PubChem CID 107886070) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid
PubChem CID107886070
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid
SMILESCCCC(C)n1nnc(C(=O)O)c1CC
InChIInChI=1S/C10H17N3O2/c1-4-6-7(3)13-8(5-2)9(10(14)15)11-12-13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyJAWCYJAXPHPQMX-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 55029871
5-ethyl-1-hydroxytriazole-4-carboxylic acid
CID 66632331
1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645561
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 55030098
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053727
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053728
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylic acid
CID 62054754
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid (CID 107886070) is 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid is CCCC(C)n1nnc(C(=O)O)c1CC.
What is the InChIKey of 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid?
The InChIKey is JAWCYJAXPHPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-6-7(3)13-8(5-2)9(10(14)15)11-12-13/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid?
5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 107886070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).