(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol

C16H17N3O3 — CID 879163

IUPAC(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O3/c1-21-13-6-8-14(9-7-13)22-11-12(20)10-19-16-5-3-2-4-15(16)17-18-19/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1
InChIKeyKLNMJTPAXQYTPE-LBPRGKRZSA-N
MW299.33 g/mol
LogP1.88
Rot. Bonds6

About (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol

(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 879163) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID879163
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O3/c1-21-13-6-8-14(9-7-13)22-11-12(20)10-19-16-5-3-2-4-15(16)17-18-19/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1
InChIKeyKLNMJTPAXQYTPE-LBPRGKRZSA-N
XLogP1.88
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol 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

(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
(2R)-1-(benzotriazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7375720
(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1323017
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
2-(benzotriazol-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 46461924
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
1-(4-methoxyphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 51094188
(2R)-1-(4-methoxyphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 94817374
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol (CID 879163) is (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@@H](O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is KLNMJTPAXQYTPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-13-6-8-14(9-7-13)22-11-12(20)10-19-16-5-3-2-4-15(16)17-18-19/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 299.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 879163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).