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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Related Compounds

6-[1-(2-Fluoropyridin-3-yl)-5-methyltriazol-4-yl]quinoline
CID 11301185
Substituted 6-aminoquinoline-3-carbonitrile, 7
CID 44143345
Substituted 6-aminoquinoline-3-carbonitrile, 14
CID 44143351
Substituted 6-aminoquinoline-3-carbonitrile, 20
CID 44143357
Substituted 6-aminoquinoline-3-carbonitrile, 21
CID 44143358
8-Chloro-4-(3-chloro-4-fluoro-phenylamino)-6-{[1-(2-piperidin-1-yl-ethyl)-1H-[1,2,3]triazol-4-ylmethyl]-amino}-quinoline-3-carbonitrile
CID 44143364
Substituted 6-aminoquinoline-3-carbonitrile, 31
CID 44143367
3-Quinolinecarbonitrile, 8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[[[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]methyl]amino]-
CID 44143368
Substituted 6-aminoquinoline-3-carbonitrile, 33
CID 44143369
8-Chloro-4-(3-chloro-4-fluoroanilino)-6-(((1-(1-ethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)quinoline-3-carbonitrile
CID 44143370
8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-({[1-(1-propylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amino)quinoline-3-carbonitrile
CID 44143371
Substituted 6-aminoquinoline-3-carbonitrile, 36
CID 44143372

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).