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

C23H21Cl2N5O3S — CID 54516402

About 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-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]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 54516402) has the molecular formula C23H21Cl2N5O3S and a molecular weight of 518.43 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]-3-methyl-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]-3-methyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 54516402
• Molecular Formula: C23H21Cl2N5O3S
• Molecular Weight: 518.43 g/mol
• Exact Mass: 517.07
• IUPAC Name: 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
• SMILES: Cc1n[nH]c(=S)n1-c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
• InChI: InChI=1S/C23H21Cl2N5O3S/c1-15-27-28-22(34)30(15)17-3-5-18(6-4-17)31-11-19-12-32-23(33-19,13-29-9-8-26-14-29)20-7-2-16(24)10-21(20)25/h2-10,14,19H,11-13H2,1H3,(H,28,34)/t19-,23-/m1/s1
• InChIKey: YMSKNKVLVZWGLT-AUSIDOKSSA-N
• XLogP: 5.09
• TPSA: 79.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	5.09
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]-3-methyl-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]-3-methyl-1H-1,2,4-triazole-5-thione (CID 54516402) is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-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]-3-methyl-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]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-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]-3-methyl-1H-1,2,4-triazole-5-thione?

The InChIKey is YMSKNKVLVZWGLT-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3S/c1-15-27-28-22(34)30(15)17-3-5-18(6-4-17)31-11-19-12-32-23(33-19,13-29-9-8-26-14-29)20-7-2-16(24)10-21(20)25/h2-10,14,19H,11-13H2,1H3,(H,28,34)/t19-,23-/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]-3-methyl-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]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 518.43 g/mol, XLogP of 5.09, 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]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54516402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).