(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione

C18H12Cl2FN3O2S — CID 3007676

IUPAC(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione
SMILESFc1ccc([C@H]2OC(=S)O[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2FN3O2S/c19-12-3-6-14(15(20)7-12)18(8-24-10-22-9-23-24)16(25-17(27)26-18)11-1-4-13(21)5-2-11/h1-7,9-10,16H,8H2/t16-,18-/m1/s1
InChIKeyZUPCMHBLKUSDDE-SJLPKXTDSA-N
MW424.28 g/mol
LogP4.69
Rot. Bonds4

About (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione

(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione (PubChem CID 3007676) has the molecular formula C18H12Cl2FN3O2S and a molecular weight of 424.28 g/mol. Its IUPAC name is (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione.

Molecular Properties

Compound Name(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione
PubChem CID3007676
Molecular FormulaC18H12Cl2FN3O2S
Molecular Weight424.28 g/mol
Exact Mass423.00
IUPAC Name(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione
SMILESFc1ccc([C@H]2OC(=S)O[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2FN3O2S/c19-12-3-6-14(15(20)7-12)18(8-24-10-22-9-23-24)16(25-17(27)26-18)11-1-4-13(21)5-2-11/h1-7,9-10,16H,8H2/t16-,18-/m1/s1
InChIKeyZUPCMHBLKUSDDE-SJLPKXTDSA-N
XLogP4.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione?
The IUPAC name of (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione (CID 3007676) is (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione.
What is the SMILES notation for (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione?
The canonical SMILES for (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione is Fc1ccc([C@H]2OC(=S)O[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione?
The InChIKey is ZUPCMHBLKUSDDE-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H12Cl2FN3O2S/c19-12-3-6-14(15(20)7-12)18(8-24-10-22-9-23-24)16(25-17(27)26-18)11-1-4-13(21)5-2-11/h1-7,9-10,16H,8H2/t16-,18-/m1/s1.
What are the key properties of (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione?
(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione has a molecular weight of 424.28 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione is sourced from PubChem (CID 3007676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).