3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H17Cl3N4O — CID 54430493

About 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 54430493) has the molecular formula C21H17Cl3N4O and a molecular weight of 447.75 g/mol. Its IUPAC name is 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 54430493
• Molecular Formula: C21H17Cl3N4O
• Molecular Weight: 447.75 g/mol
• Exact Mass: 446.05
• IUPAC Name: 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(c1ccc2cc(Cl)ccc2n1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H17Cl3N4O/c1-13(19-6-2-14-8-15(22)4-7-20(14)27-19)21(29,10-28-12-25-11-26-28)17-5-3-16(23)9-18(17)24/h2-9,11-13,29H,10H2,1H3
• InChIKey: WHCVODFSUPSWMI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.75
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 54430493) is 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(c1ccc2cc(Cl)ccc2n1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is WHCVODFSUPSWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O/c1-13(19-6-2-14-8-15(22)4-7-20(14)27-19)21(29,10-28-12-25-11-26-28)17-5-3-16(23)9-18(17)24/h2-9,11-13,29H,10H2,1H3.

What are the key properties of 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 447.75 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 54430493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).