(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C21H18Cl2FN5O4S — CID 162700106

About (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 162700106) has the molecular formula C21H18Cl2FN5O4S and a molecular weight of 526.38 g/mol. Its IUPAC name is (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• PubChem CID: 162700106
• Molecular Formula: C21H18Cl2FN5O4S
• Molecular Weight: 526.38 g/mol
• Exact Mass: 525.04
• IUPAC Name: (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• SMILES: [C-]#[N+]c1ncc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)C1OC
• InChI: InChI=1S/C21H18Cl2FN5O4S/c1-25-20-16(6-11(22)7-26-20)34-21-19(32-2)17(18(31)15(9-30)33-21)29-8-14(27-28-29)10-3-4-12(23)13(24)5-10/h3-8,15,17-19,21,30-31H,9H2,2H3/t15?,17-,18-,19?,21+/m0/s1
• InChIKey: WKOCCBAOZCQAMP-PVKHWRBGSA-N
• XLogP: 3.76
• TPSA: 106.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The IUPAC name of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 162700106) is (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

What is the SMILES notation for (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The canonical SMILES for (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is [C-]#[N+]c1ncc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)C1OC.

What is the InChIKey of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The InChIKey is WKOCCBAOZCQAMP-PVKHWRBGSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O4S/c1-25-20-16(6-11(22)7-26-20)34-21-19(32-2)17(18(31)15(9-30)33-21)29-8-14(27-28-29)10-3-4-12(23)13(24)5-10/h3-8,15,17-19,21,30-31H,9H2,2H3/t15?,17-,18-,19?,21+/m0/s1.

What are the key properties of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 526.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 162700106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).