1-(5-hydroxypentyl)triazole-4-carboxylic acid

C8H13N3O3 — CID 62227732

IUPAC1-(5-hydroxypentyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCCO)nn1
InChIInChI=1S/C8H13N3O3/c12-5-3-1-2-4-11-6-7(8(13)14)9-10-11/h6,12H,1-5H2,(H,13,14)
InChIKeyPZKLRCQFFPEFNP-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.14
Rot. Bonds6

About 1-(5-hydroxypentyl)triazole-4-carboxylic acid

1-(5-hydroxypentyl)triazole-4-carboxylic acid (PubChem CID 62227732) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-hydroxypentyl)triazole-4-carboxylic acid
PubChem CID62227732
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-(5-hydroxypentyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCCO)nn1
InChIInChI=1S/C8H13N3O3/c12-5-3-1-2-4-11-6-7(8(13)14)9-10-11/h6,12H,1-5H2,(H,13,14)
InChIKeyPZKLRCQFFPEFNP-UHFFFAOYSA-N
XLogP0.14
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 54994674
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid
CID 160983229
1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
CID 107500147
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 64779731
6-[4-(2-aminoethyl)triazol-1-yl]hexan-1-ol
CID 107706694

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(5-hydroxypentyl)triazole-4-carboxylic acid (CID 62227732) is 1-(5-hydroxypentyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-hydroxypentyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(5-hydroxypentyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCCCCO)nn1.
What is the InChIKey of 1-(5-hydroxypentyl)triazole-4-carboxylic acid?
The InChIKey is PZKLRCQFFPEFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c12-5-3-1-2-4-11-6-7(8(13)14)9-10-11/h6,12H,1-5H2,(H,13,14).
What are the key properties of 1-(5-hydroxypentyl)triazole-4-carboxylic acid?
1-(5-hydroxypentyl)triazole-4-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62227732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).