4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid

C16H19N3O4 — CID 86286044

IUPAC4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid
SMILESC[C@H](O)c1nc(C2CCOCC2)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19N3O4/c1-10(20)15-17-14(11-6-8-23-9-7-11)18-19(15)13-4-2-12(3-5-13)16(21)22/h2-5,10-11,20H,6-9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyGDLXZNGLAJOCPC-JTQLQIEISA-N
MW317.35 g/mol
LogP1.91
Rot. Bonds4

About 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid

4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 86286044) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID86286044
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid
SMILESC[C@H](O)c1nc(C2CCOCC2)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H19N3O4/c1-10(20)15-17-14(11-6-8-23-9-7-11)18-19(15)13-4-2-12(3-5-13)16(21)22/h2-5,10-11,20H,6-9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyGDLXZNGLAJOCPC-JTQLQIEISA-N
XLogP1.91
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic 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

3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
CID 97453602
4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
CID 82513581
4-[1-(oxan-4-yl)ethyl]benzoic acid
CID 115040159
4-[(1S)-1-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine
CID 95126549
N,N-dimethyl-4-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 171672567
3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82770602
2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74240474
(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
CID 74231750
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
CID 104847279
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 97454500
ethane-1,1-diol;terephthalic acid
CID 68971815
2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
CID 131951991

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid (CID 86286044) is 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid is C[C@H](O)c1nc(C2CCOCC2)nn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is GDLXZNGLAJOCPC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(20)15-17-14(11-6-8-23-9-7-11)18-19(15)13-4-2-12(3-5-13)16(21)22/h2-5,10-11,20H,6-9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 86286044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).