2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C20H18Cl2N6O2S — CID 118730090

About 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 118730090) has the molecular formula C20H18Cl2N6O2S and a molecular weight of 477.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 118730090
• Molecular Formula: C20H18Cl2N6O2S
• Molecular Weight: 477.38 g/mol
• Exact Mass: 476.06
• IUPAC Name: 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: COc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)n[nH]2)cc1
• InChI: InChI=1S/C20H18Cl2N6O2S/c1-30-15-5-2-13(3-6-15)18-25-19(27-26-18)31-10-20(29,9-28-12-23-11-24-28)16-7-4-14(21)8-17(16)22/h2-8,11-12,29H,9-10H2,1H3,(H,25,26,27)
• InChIKey: OSWCOHZMCVQCNK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.38
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 118730090) is 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is COc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)n[nH]2)cc1.

What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is OSWCOHZMCVQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O2S/c1-30-15-5-2-13(3-6-15)18-25-19(27-26-18)31-10-20(29,9-28-12-23-11-24-28)16-7-4-14(21)8-17(16)22/h2-8,11-12,29H,9-10H2,1H3,(H,25,26,27).

What are the key properties of 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 477.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 118730090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).