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

C27H28Cl2F2N6O4 — CID 138517160

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

(2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138517160) has the molecular formula C27H28Cl2F2N6O4 and a molecular weight of 609.46 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 138517160
• Molecular Formula: C27H28Cl2F2N6O4
• Molecular Weight: 609.46 g/mol
• Exact Mass: 608.15
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-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)ccc2C(C)(C)C)n1
• InChI: InChI=1S/C27H28Cl2F2N6O4/c1-12-32-26(37(34-12)19-9-14(28)5-6-15(19)27(2,3)4)25-24(40)22(23(39)20(11-38)41-25)36-10-18(33-35-36)13-7-16(30)21(29)17(31)8-13/h5-10,20,22-25,38-40H,11H2,1-4H3/t20-,22+,23+,24-,25-/m1/s1
• InChIKey: UTCNRYNYOIVAAK-HSQNVRHTSA-N
• XLogP: 4.11
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.46
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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 (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138517160) is (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-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)ccc2C(C)(C)C)n1.

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

The InChIKey is UTCNRYNYOIVAAK-HSQNVRHTSA-N. The full InChI is InChI=1S/C27H28Cl2F2N6O4/c1-12-32-26(37(34-12)19-9-14(28)5-6-15(19)27(2,3)4)25-24(40)22(23(39)20(11-38)41-25)36-10-18(33-35-36)13-7-16(30)21(29)17(31)8-13/h5-10,20,22-25,38-40H,11H2,1-4H3/t20-,22+,23+,24-,25-/m1/s1.

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

(2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 609.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138517160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).