(2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol

C25H31BrClN3O5 — CID 146603195

About (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol

(2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol (PubChem CID 146603195) has the molecular formula C25H31BrClN3O5 and a molecular weight of 568.90 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
• PubChem CID: 146603195
• Molecular Formula: C25H31BrClN3O5
• Molecular Weight: 568.90 g/mol
• Exact Mass: 567.11
• IUPAC Name: (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
• SMILES: Cc1c(CO)nnn1C[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)c(Br)c2)cc1
• InChI: InChI=1S/C25H31BrClN3O5/c1-16-23(13-31)28-29-30(16)12-20(33)15-34-21-7-4-17(5-8-21)25(2,3)18-6-9-24(22(26)10-18)35-14-19(32)11-27/h4-10,19-20,31-33H,11-15H2,1-3H3/t19-,20-/m0/s1
• InChIKey: BIBVZJQYGVOICX-PMACEKPBSA-N
• XLogP: 3.59
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.90
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol (CID 146603195) is (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol is Cc1c(CO)nnn1C[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)c(Br)c2)cc1.

What is the InChIKey of (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol?

The InChIKey is BIBVZJQYGVOICX-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31BrClN3O5/c1-16-23(13-31)28-29-30(16)12-20(33)15-34-21-7-4-17(5-8-21)25(2,3)18-6-9-24(22(26)10-18)35-14-19(32)11-27/h4-10,19-20,31-33H,11-15H2,1-3H3/t19-,20-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol?

(2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol has a molecular weight of 568.90 g/mol, XLogP of 3.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[3-bromo-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol is sourced from PubChem (CID 146603195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).