1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane

C27H40ClN3O4 — CID 145119810

About 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane

1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane (PubChem CID 145119810) has the molecular formula C27H40ClN3O4 and a molecular weight of 506.09 g/mol. Its IUPAC name is 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane.

Molecular Properties

• Compound Name: 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane
• PubChem CID: 145119810
• Molecular Formula: C27H40ClN3O4
• Molecular Weight: 506.09 g/mol
• Exact Mass: 505.27
• IUPAC Name: 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane
• SMILES: CC.CC1=C(CO)N(CCCOc2ccc(C(C)(C)c3ccc(OCC(O)CCl)cc3)cc2)NN1
• InChI: InChI=1S/C25H34ClN3O4.C2H6/c1-18-24(16-30)29(28-27-18)13-4-14-32-22-9-5-19(6-10-22)25(2,3)20-7-11-23(12-8-20)33-17-21(31)15-26;1-2/h5-12,21,27-28,30-31H,4,13-17H2,1-3H3;1-2H3
• InChIKey: DTFQBLFJERUBOB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 86.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.09
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane?

The IUPAC name of 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane (CID 145119810) is 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane.

What is the SMILES notation for 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane?

The canonical SMILES for 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane is CC.CC1=C(CO)N(CCCOc2ccc(C(C)(C)c3ccc(OCC(O)CCl)cc3)cc2)NN1.

What is the InChIKey of 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane?

The InChIKey is DTFQBLFJERUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4.C2H6/c1-18-24(16-30)29(28-27-18)13-4-14-32-22-9-5-19(6-10-22)25(2,3)20-7-11-23(12-8-20)33-17-21(31)15-26;1-2/h5-12,21,27-28,30-31H,4,13-17H2,1-3H3;1-2H3.

What are the key properties of 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane?

1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane has a molecular weight of 506.09 g/mol, XLogP of 4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[4-[2-[4-[3-[4-(hydroxymethyl)-5-methyl-1,2-dihydrotriazol-3-yl]propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol;ethane is sourced from PubChem (CID 145119810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).