6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline

C25H26Cl2N6 — CID 122180616

IUPAC6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline
SMILESClc1cccc(N2CCN(CCCCn3cc(-c4ccc5ncccc5c4)nn3)CC2)c1Cl
InChIInChI=1S/C25H26Cl2N6/c26-21-6-3-7-24(25(21)27)32-15-13-31(14-16-32)11-1-2-12-33-18-23(29-30-33)20-8-9-22-19(17-20)5-4-10-28-22/h3-10,17-18H,1-2,11-16H2
InChIKeyXGQOITWDCFSJIH-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.40
Rot. Bonds7

About 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline

6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline (PubChem CID 122180616) has the molecular formula C25H26Cl2N6 and a molecular weight of 481.43 g/mol. Its IUPAC name is 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline.

Molecular Properties

Compound Name6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline
PubChem CID122180616
Molecular FormulaC25H26Cl2N6
Molecular Weight481.43 g/mol
Exact Mass480.16
IUPAC Name6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline
SMILESClc1cccc(N2CCN(CCCCn3cc(-c4ccc5ncccc5c4)nn3)CC2)c1Cl
InChIInChI=1S/C25H26Cl2N6/c26-21-6-3-7-24(25(21)27)32-15-13-31(14-16-32)11-1-2-12-33-18-23(29-30-33)20-8-9-22-19(17-20)5-4-10-28-22/h3-10,17-18H,1-2,11-16H2
InChIKeyXGQOITWDCFSJIH-UHFFFAOYSA-N
XLogP5.40
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline?
The IUPAC name of 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline (CID 122180616) is 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline.
What is the SMILES notation for 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline?
The canonical SMILES for 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline is Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5ncccc5c4)nn3)CC2)c1Cl.
What is the InChIKey of 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline?
The InChIKey is XGQOITWDCFSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6/c26-21-6-3-7-24(25(21)27)32-15-13-31(14-16-32)11-1-2-12-33-18-23(29-30-33)20-8-9-22-19(17-20)5-4-10-28-22/h3-10,17-18H,1-2,11-16H2.
What are the key properties of 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline?
6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline has a molecular weight of 481.43 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-4-yl]quinoline is sourced from PubChem (CID 122180616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).