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

C25H32ClN3O5 — CID 122418193

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

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol (PubChem CID 122418193) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
• PubChem CID: 122418193
• Molecular Formula: C25H32ClN3O5
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.20
• IUPAC Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
• SMILES: Cc1cc(C(C)(C)c2ccc(OCC(O)Cn3cc(CO)nn3)cc2)ccc1OCC(O)CCl
• InChI: InChI=1S/C25H32ClN3O5/c1-17-10-19(6-9-24(17)34-15-21(31)11-26)25(2,3)18-4-7-23(8-5-18)33-16-22(32)13-29-12-20(14-30)27-28-29/h4-10,12,21-22,30-32H,11,13-16H2,1-3H3
• InChIKey: CVEAIZUHTDWILP-UHFFFAOYSA-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 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol (CID 122418193) is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol is Cc1cc(C(C)(C)c2ccc(OCC(O)Cn3cc(CO)nn3)cc2)ccc1OCC(O)CCl.

What is the InChIKey of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

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

What are the key properties of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-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 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 122418193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).