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

C25H25FN6O2S2 — CID 142359773

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

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (PubChem CID 142359773) has the molecular formula C25H25FN6O2S2 and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
• PubChem CID: 142359773
• Molecular Formula: C25H25FN6O2S2
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-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(C)C)cs1
• InChI: InChI=1S/C25H25FN6O2S2/c1-15(2)19-14-35-24(28-19)23-29-30-25(32(23)22-20(33-3)6-5-7-21(22)34-4)31-36-11-10-16-8-9-18(26)12-17(16)13-27/h5-9,12,14-15H,10-11H2,1-4H3,(H,30,31)
• InChIKey: BYROAQIPLMMIKM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	5.84
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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (CID 142359773) is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)cs1.

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

The InChIKey is BYROAQIPLMMIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S2/c1-15(2)19-14-35-24(28-19)23-29-30-25(32(23)22-20(33-3)6-5-7-21(22)34-4)31-36-11-10-16-8-9-18(26)12-17(16)13-27/h5-9,12,14-15H,10-11H2,1-4H3,(H,30,31).

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

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile has a molecular weight of 524.65 g/mol, XLogP of 5.84, 10 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-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 142359773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).