1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol

C24H30ClN3O5 — CID 121483783

IUPAC1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2nncc2CO)cc1
InChIInChI=1S/C24H30ClN3O5/c1-24(2,17-3-7-22(8-4-17)32-15-20(30)11-25)18-5-9-23(10-6-18)33-16-21(31)13-28-19(14-29)12-26-27-28/h3-10,12,20-21,29-31H,11,13-16H2,1-2H3
InChIKeyAXFSIMHKEXRFLD-UHFFFAOYSA-N
MW475.97 g/mol
LogP2.51
Rot. Bonds12

About 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol (PubChem CID 121483783) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol
PubChem CID121483783
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC Name1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2nncc2CO)cc1
InChIInChI=1S/C24H30ClN3O5/c1-24(2,17-3-7-22(8-4-17)32-15-20(30)11-25)18-5-9-23(10-6-18)33-16-21(31)13-28-19(14-29)12-26-27-28/h3-10,12,20-21,29-31H,11,13-16H2,1-2H3
InChIKeyAXFSIMHKEXRFLD-UHFFFAOYSA-N
XLogP2.51
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-methyltriazol-1-yl]propan-2-ol
CID 146603204
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
CID 140941943
(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
CID 146603276
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 122417954
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 122417952
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
CID 167186105
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol
CID 122418382
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
CID 162032939
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-methyltriazol-1-yl]propan-2-ol
CID 145119451
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
CID 146603278
(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodotriazol-1-yl]propan-2-ol
CID 145119629

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol (CID 121483783) is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol is CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)Cn2nncc2CO)cc1.
What is the InChIKey of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol?
The InChIKey is AXFSIMHKEXRFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5/c1-24(2,17-3-7-22(8-4-17)32-15-20(30)11-25)18-5-9-23(10-6-18)33-16-21(31)13-28-19(14-29)12-26-27-28/h3-10,12,20-21,29-31H,11,13-16H2,1-2H3.
What are the key properties of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol?
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol has a molecular weight of 475.97 g/mol, XLogP of 2.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 121483783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).