1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid

C10H17N3O4 — CID 107264347

IUPAC1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCCCCOCC(O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H17N3O4/c1-2-3-4-17-7-8(14)5-13-6-9(10(15)16)11-12-13/h6,8,14H,2-5,7H2,1H3,(H,15,16)
InChIKeyVTVXNSFFMIMIIR-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.15
Rot. Bonds8

About 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid

1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid (PubChem CID 107264347) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
PubChem CID107264347
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCCCCOCC(O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H17N3O4/c1-2-3-4-17-7-8(14)5-13-6-9(10(15)16)11-12-13/h6,8,14H,2-5,7H2,1H3,(H,15,16)
InChIKeyVTVXNSFFMIMIIR-UHFFFAOYSA-N
XLogP0.15
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
CID 107264355
1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
CID 107264375
1-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
1-(3-cyclopentyl-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103161001
1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 82202521
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
methyl 1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103882297
1-(2-pyrrolidin-1-ylpropyl)triazole-4-carboxylic acid
CID 102549144
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
1-(4-butoxyphenyl)triazole-4-carboxylic acid
CID 82201477

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid (CID 107264347) is 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid is CCCCOCC(O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid?
The InChIKey is VTVXNSFFMIMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-2-3-4-17-7-8(14)5-13-6-9(10(15)16)11-12-13/h6,8,14H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid?
1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 107264347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).