(2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C25H24F3N7O4 — CID 138516990

About (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516990) has the molecular formula C25H24F3N7O4 and a molecular weight of 543.51 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138516990
• Molecular Formula: C25H24F3N7O4
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.18
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: C/C=N/c1ccc(-n2ncnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1C
• InChI: InChI=1S/C25H24F3N7O4/c1-3-29-17-5-4-14(6-12(17)2)35-25(30-11-31-35)24-23(38)21(22(37)19(10-36)39-24)34-9-18(32-33-34)13-7-15(26)20(28)16(27)8-13/h3-9,11,19,21-24,36-38H,10H2,1-2H3/b29-3+/t19-,21+,22+,23-,24-/m1/s1
• InChIKey: VJNCIVHFADLBJV-KPHFGNRZSA-N
• XLogP: 2.37
• TPSA: 143.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516990) is (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is C/C=N/c1ccc(-n2ncnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1C.

What is the InChIKey of (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is VJNCIVHFADLBJV-KPHFGNRZSA-N. The full InChI is InChI=1S/C25H24F3N7O4/c1-3-29-17-5-4-14(6-12(17)2)35-25(30-11-31-35)24-23(38)21(22(37)19(10-36)39-24)34-9-18(32-33-34)13-7-15(26)20(28)16(27)8-13/h3-9,11,19,21-24,36-38H,10H2,1-2H3/b29-3+/t19-,21+,22+,23-,24-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 543.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).