1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid

C10H15N3O4 — CID 82202226

IUPAC1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)nnn1CC(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-6(4-2)9-8(10(16)17)11-12-13(9)5-7(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZELIHUVETIFNEY-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.96
Rot. Bonds6

About 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid

1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid (PubChem CID 82202226) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid
PubChem CID82202226
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)nnn1CC(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-6(4-2)9-8(10(16)17)11-12-13(9)5-7(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZELIHUVETIFNEY-UHFFFAOYSA-N
XLogP0.96
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059319
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079
1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid (CID 82202226) is 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid is CCC(CC)c1c(C(=O)O)nnn1CC(=O)O.
What is the InChIKey of 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid?
The InChIKey is ZELIHUVETIFNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-6(4-2)9-8(10(16)17)11-12-13(9)5-7(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid?
1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82202226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).