6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline

C21H18ClFN6 — CID 146661994

IUPAC6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline
SMILESFc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(N3CCNCC3)cc2c1
InChIInChI=1S/C21H18ClFN6/c22-15-2-3-18(23)17(11-15)21-20(26-28-27-21)13-1-4-19-14(9-13)10-16(12-25-19)29-7-5-24-6-8-29/h1-4,9-12,24H,5-8H2,(H,26,27,28)
InChIKeyJVQUXDYMWQINHF-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.89
Rot. Bonds3

About 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline

6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline (PubChem CID 146661994) has the molecular formula C21H18ClFN6 and a molecular weight of 408.87 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline.

Molecular Properties

Compound Name6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline
PubChem CID146661994
Molecular FormulaC21H18ClFN6
Molecular Weight408.87 g/mol
Exact Mass408.13
IUPAC Name6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline
SMILESFc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(N3CCNCC3)cc2c1
InChIInChI=1S/C21H18ClFN6/c22-15-2-3-18(23)17(11-15)21-20(26-28-27-21)13-1-4-19-14(9-13)10-16(12-25-19)29-7-5-24-6-8-29/h1-4,9-12,24H,5-8H2,(H,26,27,28)
InChIKeyJVQUXDYMWQINHF-UHFFFAOYSA-N
XLogP3.89
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline?
The IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline (CID 146661994) is 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline.
What is the SMILES notation for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline?
The canonical SMILES for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline is Fc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(N3CCNCC3)cc2c1.
What is the InChIKey of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline?
The InChIKey is JVQUXDYMWQINHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6/c22-15-2-3-18(23)17(11-15)21-20(26-28-27-21)13-1-4-19-14(9-13)10-16(12-25-19)29-7-5-24-6-8-29/h1-4,9-12,24H,5-8H2,(H,26,27,28).
What are the key properties of 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline?
6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline has a molecular weight of 408.87 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-3-piperazin-1-ylquinoline is sourced from PubChem (CID 146661994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).