2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol

C24H24FN5O4S — CID 146416951

About 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol

2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol (PubChem CID 146416951) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol
• PubChem CID: 146416951
• Molecular Formula: C24H24FN5O4S
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.15
• IUPAC Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol
• SMILES: COc1cccc(-c2nnc(NSCC(O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C24H24FN5O4S/c1-32-19-7-5-8-20(33-2)22(19)30-23(17-6-4-9-21(26-17)34-3)27-28-24(30)29-35-14-18(31)15-10-12-16(25)13-11-15/h4-13,18,31H,14H2,1-3H3,(H,28,29)
• InChIKey: XMSVLBCEDOJINJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol?

The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol (CID 146416951) is 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol?

The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol is COc1cccc(-c2nnc(NSCC(O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol?

The InChIKey is XMSVLBCEDOJINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-32-19-7-5-8-20(33-2)22(19)30-23(17-6-4-9-21(26-17)34-3)27-28-24(30)29-35-14-18(31)15-10-12-16(25)13-11-15/h4-13,18,31H,14H2,1-3H3,(H,28,29).

What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol?

2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol has a molecular weight of 497.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 146416951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).