1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride

C80H73Cl3F10N10O3S5 — CID 160950685

About 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride

1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride (PubChem CID 160950685) has the molecular formula C80H73Cl3F10N10O3S5 and a molecular weight of 1679.20 g/mol. Its IUPAC name is 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride.

Molecular Properties

• Compound Name: 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride
• PubChem CID: 160950685
• Molecular Formula: C80H73Cl3F10N10O3S5
• Molecular Weight: 1679.20 g/mol
• Exact Mass: 1676.34
• IUPAC Name: 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride
• SMILES: C.C.Fc1ccc(CS)cc1.O=S(Cl)Cl.O=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CCl)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2.O=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CSCc3ccc(F)cc3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
• InChI: InChI=1S/C39H32F5N5OS2.C32H26ClF4N5OS.C7H7FS.2CH4.Cl2OS/c40-31-16-6-26(7-17-31)22-51-24-36-47-46-35(49(36)20-25-4-10-28(11-5-25)29-12-14-30(15-13-29)39(42,43)44)21-48-34-3-1-2-33(34)37(50)45-38(48)52-23-27-8-18-32(41)19-9-27;33-16-28-39-40-29(42(28)17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)32(35,36)37)18-41-27-3-1-2-26(27)30(43)38-31(41)44-19-21-6-14-25(34)15-7-21;8-7-3-1-6(5-9)2-4-7;;;1-4(2)3/h4-19H,1-3,20-24H2;4-15H,1-3,16-19H2;1-4,9H,5H2;2*1H4
• InChIKey: SVSHERDAIZYTHO-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 148.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.20
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride?

The IUPAC name of 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride (CID 160950685) is 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride.

What is the SMILES notation for 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride?

The canonical SMILES for 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride is C.C.Fc1ccc(CS)cc1.O=S(Cl)Cl.O=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CCl)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2.O=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CSCc3ccc(F)cc3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2.

What is the InChIKey of 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride?

The InChIKey is SVSHERDAIZYTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F5N5OS2.C32H26ClF4N5OS.C7H7FS.2CH4.Cl2OS/c40-31-16-6-26(7-17-31)22-51-24-36-47-46-35(49(36)20-25-4-10-28(11-5-25)29-12-14-30(15-13-29)39(42,43)44)21-48-34-3-1-2-33(34)37(50)45-38(48)52-23-27-8-18-32(41)19-9-27;33-16-28-39-40-29(42(28)17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)32(35,36)37)18-41-27-3-1-2-26(27)30(43)38-31(41)44-19-21-6-14-25(34)15-7-21;8-7-3-1-6(5-9)2-4-7;;;1-4(2)3/h4-19H,1-3,20-24H2;4-15H,1-3,16-19H2;1-4,9H,5H2;2*1H4;.

What are the key properties of 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride?

1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride has a molecular weight of 1679.20 g/mol, XLogP of 20.96, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(chloromethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride is sourced from PubChem (CID 160950685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).