(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C25H24Cl2F2N6O4 — CID 156682904

About (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 156682904) has the molecular formula C25H24Cl2F2N6O4 and a molecular weight of 581.41 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• PubChem CID: 156682904
• Molecular Formula: C25H24Cl2F2N6O4
• Molecular Weight: 581.41 g/mol
• Exact Mass: 580.12
• IUPAC Name: (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nnc(C)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C25H24Cl2F2N6O4/c1-11-4-5-14(26)8-18(11)35-12(2)30-32-25(35)24-23(38-3)21(22(37)19(10-36)39-24)34-9-17(31-33-34)13-6-15(28)20(27)16(29)7-13/h4-9,19,21-24,36-37H,10H2,1-3H3/t19-,21+,22+,23-,24-/m1/s1
• InChIKey: RYOULNCIUWBBJX-HYPCABPSSA-N
• XLogP: 3.78
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.41
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 156682904) is (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nnc(C)n1-c1cc(Cl)ccc1C.

What is the InChIKey of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The InChIKey is RYOULNCIUWBBJX-HYPCABPSSA-N. The full InChI is InChI=1S/C25H24Cl2F2N6O4/c1-11-4-5-14(26)8-18(11)35-12(2)30-32-25(35)24-23(38-3)21(22(37)19(10-36)39-24)34-9-17(31-33-34)13-6-15(28)20(27)16(29)7-13/h4-9,19,21-24,36-37H,10H2,1-3H3/t19-,21+,22+,23-,24-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 581.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 156682904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).