4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione

C22H19Cl2N5O3S — CID 54311167

About 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 54311167) has the molecular formula C22H19Cl2N5O3S and a molecular weight of 504.40 g/mol. Its IUPAC name is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 54311167
• Molecular Formula: C22H19Cl2N5O3S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.06
• IUPAC Name: 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione
• SMILES: S=c1[nH]ncn1-c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
• InChI: InChI=1S/C22H19Cl2N5O3S/c23-15-1-6-19(20(24)9-15)22(12-28-8-7-25-13-28)31-11-18(32-22)10-30-17-4-2-16(3-5-17)29-14-26-27-21(29)33/h1-9,13-14,18H,10-12H2,(H,27,33)/t18-,22-/m1/s1
• InChIKey: SKZAZEGAWZLRJZ-XMSQKQJNSA-N
• XLogP: 4.78
• TPSA: 79.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione (CID 54311167) is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1-c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.

What is the InChIKey of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is SKZAZEGAWZLRJZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H19Cl2N5O3S/c23-15-1-6-19(20(24)9-15)22(12-28-8-7-25-13-28)31-11-18(32-22)10-30-17-4-2-16(3-5-17)29-14-26-27-21(29)33/h1-9,13-14,18H,10-12H2,(H,27,33)/t18-,22-/m1/s1.

What are the key properties of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione?

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 504.40 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54311167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).