2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C22H17ClF2N4OS2 — CID 17307664

About 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 17307664) has the molecular formula C22H17ClF2N4OS2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 17307664
• Molecular Formula: C22H17ClF2N4OS2
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.05
• IUPAC Name: 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C22H17ClF2N4OS2/c1-2-11-29-19(14-7-9-16(10-8-14)30-21(24)25)27-28-22(29)32-13-15-12-31-20(26-15)17-5-3-4-6-18(17)23/h2-10,12,21H,1,11,13H2
• InChIKey: PODKDQHOQLSMKO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

The IUPAC name of 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 17307664) is 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

What is the SMILES notation for 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

The canonical SMILES for 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccc(OC(F)F)cc1.

What is the InChIKey of 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

The InChIKey is PODKDQHOQLSMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4OS2/c1-2-11-29-19(14-7-9-16(10-8-14)30-21(24)25)27-28-22(29)32-13-15-12-31-20(26-15)17-5-3-4-6-18(17)23/h2-10,12,21H,1,11,13H2.

What are the key properties of 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 490.99 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 17307664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).