2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile

C23H21FN6O2S2 — CID 142359566

About 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (PubChem CID 142359566) has the molecular formula C23H21FN6O2S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
• PubChem CID: 142359566
• Molecular Formula: C23H21FN6O2S2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ccc(F)cc2C#N)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C23H21FN6O2S2/c1-14-13-33-22(26-14)21-27-28-23(30(21)20-18(31-2)5-4-6-19(20)32-3)29-34-10-9-15-7-8-17(24)11-16(15)12-25/h4-8,11,13H,9-10H2,1-3H3,(H,28,29)
• InChIKey: BJFJGHWAZGTUOE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?

The IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (CID 142359566) is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile.

What is the SMILES notation for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?

The canonical SMILES for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile is COc1cccc(OC)c1-n1c(NSCCc2ccc(F)cc2C#N)nnc1-c1nc(C)cs1.

What is the InChIKey of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?

The InChIKey is BJFJGHWAZGTUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S2/c1-14-13-33-22(26-14)21-27-28-23(30(21)20-18(31-2)5-4-6-19(20)32-3)29-34-10-9-15-7-8-17(24)11-16(15)12-25/h4-8,11,13H,9-10H2,1-3H3,(H,28,29).

What are the key properties of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile has a molecular weight of 496.59 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 142359566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).