7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline

C17H19FN6 — CID 133452406

IUPAC7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline
SMILESCc1nc(CN2CCN(c3ccnc4cc(F)ccc34)CC2)n[nH]1
InChIInChI=1S/C17H19FN6/c1-12-20-17(22-21-12)11-23-6-8-24(9-7-23)16-4-5-19-15-10-13(18)2-3-14(15)16/h2-5,10H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyPVRUZSMTACJLDF-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.12
Rot. Bonds3

About 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline

7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline (PubChem CID 133452406) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline
PubChem CID133452406
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline
SMILESCc1nc(CN2CCN(c3ccnc4cc(F)ccc34)CC2)n[nH]1
InChIInChI=1S/C17H19FN6/c1-12-20-17(22-21-12)11-23-6-8-24(9-7-23)16-4-5-19-15-10-13(18)2-3-14(15)16/h2-5,10H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyPVRUZSMTACJLDF-UHFFFAOYSA-N
XLogP2.12
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline?
The IUPAC name of 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline (CID 133452406) is 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline?
The canonical SMILES for 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline is Cc1nc(CN2CCN(c3ccnc4cc(F)ccc34)CC2)n[nH]1.
What is the InChIKey of 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline?
The InChIKey is PVRUZSMTACJLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c1-12-20-17(22-21-12)11-23-6-8-24(9-7-23)16-4-5-19-15-10-13(18)2-3-14(15)16/h2-5,10H,6-9,11H2,1H3,(H,20,21,22).
What are the key properties of 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline?
7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline has a molecular weight of 326.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 133452406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).