2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid

C8H13N3O3 — CID 107461319

IUPAC2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
SMILESCC(O)CCn1cc(CC(=O)O)nn1
InChIInChI=1S/C8H13N3O3/c1-6(12)2-3-11-5-7(9-10-11)4-8(13)14/h5-6,12H,2-4H2,1H3,(H,13,14)
InChIKeyPVMVVOVCVJURGC-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.32
Rot. Bonds5

About 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid

2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid (PubChem CID 107461319) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
PubChem CID107461319
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
SMILESCC(O)CCn1cc(CC(=O)O)nn1
InChIInChI=1S/C8H13N3O3/c1-6(12)2-3-11-5-7(9-10-11)4-8(13)14/h5-6,12H,2-4H2,1H3,(H,13,14)
InChIKeyPVMVVOVCVJURGC-UHFFFAOYSA-N
XLogP-0.32
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-[1-(2-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461469
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]acetic acid
CID 107461871
2-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461559
2-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]acetic acid
CID 107461395

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid (CID 107461319) is 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid is CC(O)CCn1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid?
The InChIKey is PVMVVOVCVJURGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(12)2-3-11-5-7(9-10-11)4-8(13)14/h5-6,12H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid?
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid has a molecular weight of 199.21 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).