(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol

C16H17N3O3 — CID 769663

IUPAC(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@H](O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H17N3O3/c1-21-13-5-4-6-14(9-13)22-11-12(20)10-19-16-8-3-2-7-15(16)17-18-19/h2-9,12,20H,10-11H2,1H3/t12-/m1/s1
InChIKeyYKVRBCNVDDVSAJ-GFCCVEGCSA-N
MW299.33 g/mol
LogP1.88
Rot. Bonds6

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

(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 769663) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID769663
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@H](O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H17N3O3/c1-21-13-5-4-6-14(9-13)22-11-12(20)10-19-16-8-3-2-7-15(16)17-18-19/h2-9,12,20H,10-11H2,1H3/t12-/m1/s1
InChIKeyYKVRBCNVDDVSAJ-GFCCVEGCSA-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

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Related Compounds

(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
(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
(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7425022
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 26003668
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138961191
1-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]benzotriazole
CID 90748513
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol (CID 769663) is (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OC[C@H](O)Cn2nnc3ccccc32)c1.
What is the InChIKey of (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is YKVRBCNVDDVSAJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-13-5-4-6-14(9-13)22-11-12(20)10-19-16-8-3-2-7-15(16)17-18-19/h2-9,12,20H,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol?
(2R)-1-(benzotriazol-1-yl)-3-(3-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 (2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 769663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).