4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid

C16H15N3O4 — CID 40563095

IUPAC4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@H](O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N3O4/c20-12(9-19-15-4-2-1-3-14(15)17-18-19)10-23-13-7-5-11(6-8-13)16(21)22/h1-8,12,20H,9-10H2,(H,21,22)/t12-/m1/s1
InChIKeyBXJWQRFCIGSXNO-GFCCVEGCSA-N
MW313.31 g/mol
LogP1.57
Rot. Bonds6

About 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid

4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid (PubChem CID 40563095) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
PubChem CID40563095
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@H](O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N3O4/c20-12(9-19-15-4-2-1-3-14(15)17-18-19)10-23-13-7-5-11(6-8-13)16(21)22/h1-8,12,20H,9-10H2,(H,21,22)/t12-/m1/s1
InChIKeyBXJWQRFCIGSXNO-GFCCVEGCSA-N
XLogP1.57
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]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

1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1323017
(2R)-1-(benzotriazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7375720
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
2-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide
CID 6984025
4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]benzoic acid
CID 139351628
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
4-[(2R)-3-(5-ethyltetrazol-2-yl)-2-hydroxypropoxy]benzoic acid
CID 156622018
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
1-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]phenyl]propan-1-one
CID 30798447

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid (CID 40563095) is 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid is O=C(O)c1ccc(OC[C@H](O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The InChIKey is BXJWQRFCIGSXNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-12(9-19-15-4-2-1-3-14(15)17-18-19)10-23-13-7-5-11(6-8-13)16(21)22/h1-8,12,20H,9-10H2,(H,21,22)/t12-/m1/s1.
What are the key properties of 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid?
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 40563095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).