(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

C23H18Cl2F5N7O4 — CID 138516957

About (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516957) has the molecular formula C23H18Cl2F5N7O4 and a molecular weight of 622.34 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 138516957
• Molecular Formula: C23H18Cl2F5N7O4
• Molecular Weight: 622.34 g/mol
• Exact Mass: 621.07
• IUPAC Name: (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1
• InChI: InChI=1S/C23H18Cl2F5N7O4/c1-8-32-22(37(34-8)14-4-10(24)5-31-21(14)23(28,29)30)20-19(40)17(18(39)15(7-38)41-20)36-6-13(33-35-36)9-2-11(26)16(25)12(27)3-9/h2-6,15,17-20,38-40H,7H2,1H3/t15-,17+,18+,19-,20-/m1/s1
• InChIKey: XVZMVHYGJJZOOK-DABHTEOTSA-N
• XLogP: 3.23
• TPSA: 144.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.34
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516957) is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1.

What is the InChIKey of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is XVZMVHYGJJZOOK-DABHTEOTSA-N. The full InChI is InChI=1S/C23H18Cl2F5N7O4/c1-8-32-22(37(34-8)14-4-10(24)5-31-21(14)23(28,29)30)20-19(40)17(18(39)15(7-38)41-20)36-6-13(33-35-36)9-2-11(26)16(25)12(27)3-9/h2-6,15,17-20,38-40H,7H2,1H3/t15-,17+,18+,19-,20-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 622.34 g/mol, XLogP of 3.23, 5 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)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).