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

C15H14IN3O2 — CID 1323017

IUPAC(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(I)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C15H14IN3O2/c16-11-5-7-13(8-6-11)21-10-12(20)9-19-15-4-2-1-3-14(15)17-18-19/h1-8,12,20H,9-10H2/t12-/m0/s1
InChIKeyWPUSXVULRMCYMG-LBPRGKRZSA-N
MW395.20 g/mol
LogP2.48
Rot. Bonds5

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

(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol (PubChem CID 1323017) has the molecular formula C15H14IN3O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
PubChem CID1323017
Molecular FormulaC15H14IN3O2
Molecular Weight395.20 g/mol
Exact Mass395.01
IUPAC Name(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(I)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C15H14IN3O2/c16-11-5-7-13(8-6-11)21-10-12(20)9-19-15-4-2-1-3-14(15)17-18-19/h1-8,12,20H,9-10H2/t12-/m0/s1
InChIKeyWPUSXVULRMCYMG-LBPRGKRZSA-N
XLogP2.48
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
2-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide
CID 6984025
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
1-(phenoxymethyl)benzotriazole
CID 640750

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol (CID 1323017) is (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol is O[C@H](COc1ccc(I)cc1)Cn1nnc2ccccc21.
What is the InChIKey of (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The InChIKey is WPUSXVULRMCYMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14IN3O2/c16-11-5-7-13(8-6-11)21-10-12(20)9-19-15-4-2-1-3-14(15)17-18-19/h1-8,12,20H,9-10H2/t12-/m0/s1.
What are the key properties of (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol has a molecular weight of 395.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol is sourced from PubChem (CID 1323017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).