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

C14H18FN5S — CID 2393421

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CCN(c3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C14H18FN5S/c1-17-10-16-20(14(17)21)11-18-6-8-19(9-7-18)13-4-2-12(15)3-5-13/h2-5,10H,6-9,11H2,1H3
InChIKeyFEHCDLCVFMSPJA-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.87
Rot. Bonds3

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

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 2393421) has the molecular formula C14H18FN5S and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID2393421
Molecular FormulaC14H18FN5S
Molecular Weight307.40 g/mol
Exact Mass307.13
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CCN(c3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C14H18FN5S/c1-17-10-16-20(14(17)21)11-18-6-8-19(9-7-18)13-4-2-12(15)3-5-13/h2-5,10H,6-9,11H2,1H3
InChIKeyFEHCDLCVFMSPJA-UHFFFAOYSA-N
XLogP1.87
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.87
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 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 2393421) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1cnn(CN2CCN(c3ccc(F)cc3)CC2)c1=S.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is FEHCDLCVFMSPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5S/c1-17-10-16-20(14(17)21)11-18-6-8-19(9-7-18)13-4-2-12(15)3-5-13/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 307.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2393421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).