1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C19H23F2N5S — CID 70394978

IUPAC1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCCN1CCN(c2ccc(F)cc2F)CC1.S=c1[nH]nc2ccccn12
InChIInChI=1S/C13H18F2N2.C6H5N3S/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(14)10-12(13)15;10-6-8-7-5-3-1-2-4-9(5)6/h3-4,10H,2,5-9H2,1H3;1-4H,(H,8,10)
InChIKeyGEEVHNKZAGZKEX-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.89
Rot. Bonds3

About 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 70394978) has the molecular formula C19H23F2N5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID70394978
Molecular FormulaC19H23F2N5S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCCN1CCN(c2ccc(F)cc2F)CC1.S=c1[nH]nc2ccccn12
InChIInChI=1S/C13H18F2N2.C6H5N3S/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(14)10-12(13)15;10-6-8-7-5-3-1-2-4-9(5)6/h3-4,10H,2,5-9H2,1H3;1-4H,(H,8,10)
InChIKeyGEEVHNKZAGZKEX-UHFFFAOYSA-N
XLogP3.89
TPSA39.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 70394978) is 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is CCCN1CCN(c2ccc(F)cc2F)CC1.S=c1[nH]nc2ccccn12.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is GEEVHNKZAGZKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2.C6H5N3S/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(14)10-12(13)15;10-6-8-7-5-3-1-2-4-9(5)6/h3-4,10H,2,5-9H2,1H3;1-4H,(H,8,10).
What are the key properties of 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 391.49 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 70394978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).