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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Related Compounds

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024
4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2374601
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 134020106
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 55430242
1-(4-fluorophenyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 51108536
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 71577680
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrazol-3-amine
CID 63318148
1-(4-fluorophenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine
CID 154541150
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837

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).