4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol

C₂₆H₂₅BrClFN₆O₃ — CID 142552624

About 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol

4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 142552624) has the molecular formula C₂₆H₂₅BrClFN₆O₃ and a molecular weight of 603.88 g/mol. Its IUPAC name is 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 142552624
• Molecular Formula: C₂₆H₂₅BrClFN₆O₃
• Molecular Weight: 603.88 g/mol
• Exact Mass: 602.08
• IUPAC Name: 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
• SMILES: Cc1nc(C2CC(n3cc(-c4ccc(Br)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2C2CC2)n1
• InChI: InChI=1S/C26H25BrClFN6O3/c1-13-30-26(35(32-13)21-9-16(28)5-6-17(21)14-2-3-14)23-10-22(25(37)24(12-36)38-23)34-11-20(31-33-34)15-4-7-18(27)19(29)8-15/h4-9,11,14,22-25,36-37H,2-3,10,12H2,1H3
• InChIKey: DBHZHWNASUKDPH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.88
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol?

The IUPAC name of 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol (CID 142552624) is 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol.

What is the SMILES notation for 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol?

The canonical SMILES for 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol is Cc1nc(C2CC(n3cc(-c4ccc(Br)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2C2CC2)n1.

What is the InChIKey of 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol?

The InChIKey is DBHZHWNASUKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClFN6O3/c1-13-30-26(35(32-13)21-9-16(28)5-6-17(21)14-2-3-14)23-10-22(25(37)24(12-36)38-23)34-11-20(31-33-34)15-4-7-18(27)19(29)8-15/h4-9,11,14,22-25,36-37H,2-3,10,12H2,1H3.

What are the key properties of 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol?

4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 603.88 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 142552624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142552624 — identifiers, structure, computed properties (public domain)

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