4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol

C23H29ClF2N6O4 — CID 175787483

About 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol

4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol (PubChem CID 175787483) has the molecular formula C23H29ClF2N6O4 and a molecular weight of 526.97 g/mol. Its IUPAC name is 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol
• PubChem CID: 175787483
• Molecular Formula: C23H29ClF2N6O4
• Molecular Weight: 526.97 g/mol
• Exact Mass: 526.19
• IUPAC Name: 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol
• SMILES: CCC(C)(C)n1cc(CC2OC(CO)C(O)C(n3cc(-c4ccc(Cl)c(F)c4F)nn3)C2OC)nn1
• InChI: InChI=1S/C23H29ClF2N6O4/c1-5-23(2,3)32-9-12(27-30-32)8-16-22(35-4)20(21(34)17(11-33)36-16)31-10-15(28-29-31)13-6-7-14(24)19(26)18(13)25/h6-7,9-10,16-17,20-22,33-34H,5,8,11H2,1-4H3
• InChIKey: MXOZUDODTMBOAK-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.97
LogP ≤ 5	2.53
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 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol?

The IUPAC name of 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol (CID 175787483) is 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol.

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

The canonical SMILES for 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol is CCC(C)(C)n1cc(CC2OC(CO)C(O)C(n3cc(-c4ccc(Cl)c(F)c4F)nn3)C2OC)nn1.

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

The InChIKey is MXOZUDODTMBOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2N6O4/c1-5-23(2,3)32-9-12(27-30-32)8-16-22(35-4)20(21(34)17(11-33)36-16)31-10-15(28-29-31)13-6-7-14(24)19(26)18(13)25/h6-7,9-10,16-17,20-22,33-34H,5,8,11H2,1-4H3.

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

4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol has a molecular weight of 526.97 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol is sourced from PubChem (CID 175787483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).