2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid

C9H13N3O3 — CID 115027274

IUPAC2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C9H13N3O3/c13-8(14)5-7-10-9(12-11-7)6-1-3-15-4-2-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyYOJGFOOECQEENO-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.33
Rot. Bonds3

About 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 115027274) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID115027274
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C9H13N3O3/c13-8(14)5-7-10-9(12-11-7)6-1-3-15-4-2-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyYOJGFOOECQEENO-UHFFFAOYSA-N
XLogP0.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic 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

sodium 2-[5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]acetate
CID 126836891
3-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 74250590
5-(Tetrahydropyran-4-yl)-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 63381375
2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 18739491
2-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 18739516
2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 18739520
2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid
CID 18739522
2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
CID 18739523
2-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 18739530
(5-isopropyl-2H-[1,2,4]triazol-3-yl)-acetic acid ethyl ester
CID 18802133
ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
CID 20719547
3-methyl-5-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazole
CID 62906574

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid (CID 115027274) is 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid is O=C(O)Cc1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is YOJGFOOECQEENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-8(14)5-7-10-9(12-11-7)6-1-3-15-4-2-6/h6H,1-5H2,(H,13,14)(H,10,11,12).
What are the key properties of 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 115027274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).