(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

C25H31Cl2N3O5 — CID 145119451

About (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

(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 (PubChem CID 145119451) has the molecular formula C25H31Cl2N3O5 and a molecular weight of 524.45 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 145119451
• Molecular Formula: C25H31Cl2N3O5
• Molecular Weight: 524.45 g/mol
• Exact Mass: 523.16
• IUPAC Name: (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
• SMILES: Cc1nnn(C[C@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@H](O)CCl)c(Cl)c3)cc2)c1CO
• InChI: InChI=1S/C25H31Cl2N3O5/c1-16-23(13-31)30(29-28-16)12-20(33)15-34-21-7-4-17(5-8-21)25(2,3)18-6-9-24(22(27)10-18)35-14-19(32)11-26/h4-10,19-20,31-33H,11-15H2,1-3H3/t19-,20+/m1/s1
• InChIKey: RCUCWWMKSAUUBV-UXHICEINSA-N
• XLogP: 3.48
• 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	524.45
LogP ≤ 5	3.48
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-chloro-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-[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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1nnn(C[C@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@H](O)CCl)c(Cl)c3)cc2)c1CO.

What is the InChIKey of (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?

The InChIKey is RCUCWWMKSAUUBV-UXHICEINSA-N. The full InChI is InChI=1S/C25H31Cl2N3O5/c1-16-23(13-31)30(29-28-16)12-20(33)15-34-21-7-4-17(5-8-21)25(2,3)18-6-9-24(22(27)10-18)35-14-19(32)11-26/h4-10,19-20,31-33H,11-15H2,1-3H3/t19-,20+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 524.45 g/mol, XLogP of 3.48, 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-chloro-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 145119451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).