(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

C25H32ClN3O5 — CID 146603204

About (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

(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 (PubChem CID 146603204) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 146603204
• Molecular Formula: C25H32ClN3O5
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.20
• IUPAC Name: (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
• SMILES: Cc1nnn(C[C@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@H](O)CCl)cc3)cc2)c1CO
• InChI: InChI=1S/C25H32ClN3O5/c1-17-24(14-30)29(28-27-17)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26/h4-11,20-21,30-32H,12-16H2,1-3H3/t20-,21+/m1/s1
• InChIKey: RQGQPBWVLOPLAV-RTWAWAEBSA-N
• XLogP: 2.82
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	2.82
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-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-methyltriazol-1-yl]propan-2-ol?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1nnn(C[C@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@H](O)CCl)cc3)cc2)c1CO.

What is the InChIKey of (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?

The InChIKey is RQGQPBWVLOPLAV-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H32ClN3O5/c1-17-24(14-30)29(28-27-17)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26/h4-11,20-21,30-32H,12-16H2,1-3H3/t20-,21+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 490.00 g/mol, XLogP of 2.82, 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-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-methyltriazol-1-yl]propan-2-ol is sourced from PubChem (CID 146603204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).