1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid

C12H20N4O3 — CID 103123511

IUPAC1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
SMILESCC(O)CCn1nnc(C(=O)O)c1C1CCNCC1
InChIInChI=1S/C12H20N4O3/c1-8(17)4-7-16-11(9-2-5-13-6-3-9)10(12(18)19)14-15-16/h8-9,13,17H,2-7H2,1H3,(H,18,19)
InChIKeyVJPFOODEFRCHHF-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.21
Rot. Bonds5

About 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid

1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid (PubChem CID 103123511) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
PubChem CID103123511
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
SMILESCC(O)CCn1nnc(C(=O)O)c1C1CCNCC1
InChIInChI=1S/C12H20N4O3/c1-8(17)4-7-16-11(9-2-5-13-6-3-9)10(12(18)19)14-15-16/h8-9,13,17H,2-7H2,1H3,(H,18,19)
InChIKeyVJPFOODEFRCHHF-UHFFFAOYSA-N
XLogP0.21
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(diethylamino)ethyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123333
1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123203
5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
CID 83161633
5-cyclopentyl-1-(2-hydroxypropyl)triazole-4-carboxylic acid
CID 165475519
methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
CID 103123641
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
1-cyclopentyl-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123557
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123529
methyl 5-piperidin-4-yl-1-(2-propoxyethyl)triazole-4-carboxylate
CID 106456378
1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82208161
5-cyclopropyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62056332

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid (CID 103123511) is 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid is CC(O)CCn1nnc(C(=O)O)c1C1CCNCC1.
What is the InChIKey of 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
The InChIKey is VJPFOODEFRCHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(17)4-7-16-11(9-2-5-13-6-3-9)10(12(18)19)14-15-16/h8-9,13,17H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 103123511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).