1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C20H20BrN3O2S — CID 55410410

About 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 55410410) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
• PubChem CID: 55410410
• Molecular Formula: C20H20BrN3O2S
• Molecular Weight: 446.37 g/mol
• Exact Mass: 445.05
• IUPAC Name: 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
• SMILES: OC(COc1cccc(Br)c1)CSc1nnc(C2CC2)n1-c1ccccc1
• InChI: InChI=1S/C20H20BrN3O2S/c21-15-5-4-8-18(11-15)26-12-17(25)13-27-20-23-22-19(14-9-10-14)24(20)16-6-2-1-3-7-16/h1-8,11,14,17,25H,9-10,12-13H2
• InChIKey: OOFIPBPNTIEXNK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.37
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

The IUPAC name of 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 55410410) is 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

What is the SMILES notation for 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

The canonical SMILES for 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is OC(COc1cccc(Br)c1)CSc1nnc(C2CC2)n1-c1ccccc1.

What is the InChIKey of 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

The InChIKey is OOFIPBPNTIEXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c21-15-5-4-8-18(11-15)26-12-17(25)13-27-20-23-22-19(14-9-10-14)24(20)16-6-2-1-3-7-16/h1-8,11,14,17,25H,9-10,12-13H2.

What are the key properties of 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 446.37 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 55410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).