4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione

C21H24FN5S — CID 7661916

IUPAC4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C21H24FN5S/c1-2-26-20(17-6-4-3-5-7-17)23-27(21(26)28)16-24-12-14-25(15-13-24)19-10-8-18(22)9-11-19/h3-11H,2,12-16H2,1H3
InChIKeySRXYDNHYYOTWAG-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.02
Rot. Bonds5

About 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione

4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 7661916) has the molecular formula C21H24FN5S and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
PubChem CID7661916
Molecular FormulaC21H24FN5S
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C21H24FN5S/c1-2-26-20(17-6-4-3-5-7-17)23-27(21(26)28)16-24-12-14-25(15-13-24)19-10-8-18(22)9-11-19/h3-11H,2,12-16H2,1H3
InChIKeySRXYDNHYYOTWAG-UHFFFAOYSA-N
XLogP4.02
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione (CID 7661916) is 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S.
What is the InChIKey of 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is SRXYDNHYYOTWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5S/c1-2-26-20(17-6-4-3-5-7-17)23-27(21(26)28)16-24-12-14-25(15-13-24)19-10-8-18(22)9-11-19/h3-11H,2,12-16H2,1H3.
What are the key properties of 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 397.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7661916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).