5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

C19H23FN6S+2 — CID 9280329

IUPAC5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(F)cc2)nn(C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1=S
InChIInChI=1S/C19H21FN6S/c1-23-18(15-2-4-16(20)5-3-15)22-26(19(23)27)14-24-10-12-25(13-11-24)17-6-8-21-9-7-17/h2-9H,10-14H2,1H3/p+2
InChIKeyDFIZYBOUKJGXEU-UHFFFAOYSA-P
MW386.50 g/mol
LogP0.93
Rot. Bonds4

About 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9280329) has the molecular formula C19H23FN6S+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9280329
Molecular FormulaC19H23FN6S+2
Molecular Weight386.50 g/mol
Exact Mass386.17
IUPAC Name5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(F)cc2)nn(C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1=S
InChIInChI=1S/C19H21FN6S/c1-23-18(15-2-4-16(20)5-3-15)22-26(19(23)27)14-24-10-12-25(13-11-24)17-6-8-21-9-7-17/h2-9H,10-14H2,1H3/p+2
InChIKeyDFIZYBOUKJGXEU-UHFFFAOYSA-P
XLogP0.93
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349421
2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9280406
1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9280823
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione
CID 9242751
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9285715
2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 4183310
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280770
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760
5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285718
4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9172279

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9280329) is 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccc(F)cc2)nn(C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1=S.
What is the InChIKey of 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is DFIZYBOUKJGXEU-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21FN6S/c1-23-18(15-2-4-16(20)5-3-15)22-26(19(23)27)14-24-10-12-25(13-11-24)17-6-8-21-9-7-17/h2-9H,10-14H2,1H3/p+2.
What are the key properties of 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 386.50 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9280329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).