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

C21H21F4N5S — CID 31056941

IUPAC5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2F)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S
InChIInChI=1S/C21H21F4N5S/c1-27-19(17-7-2-3-8-18(17)22)26-30(20(27)31)14-28-9-11-29(12-10-28)16-6-4-5-15(13-16)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyNGMCPWCMCQQSEG-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.56
Rot. Bonds4

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

5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 31056941) has the molecular formula C21H21F4N5S and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID31056941
Molecular FormulaC21H21F4N5S
Molecular Weight451.49 g/mol
Exact Mass451.15
IUPAC Name5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2F)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S
InChIInChI=1S/C21H21F4N5S/c1-27-19(17-7-2-3-8-18(17)22)26-30(20(27)31)14-28-9-11-29(12-10-28)16-6-4-5-15(13-16)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyNGMCPWCMCQQSEG-UHFFFAOYSA-N
XLogP4.56
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.56
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

5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 2449429
3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide
CID 38874162
5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390625
4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 24587329
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760
3-(2-fluorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 70684752
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 3584992

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 31056941) is 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2F)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S.
What is the InChIKey of 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is NGMCPWCMCQQSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5S/c1-27-19(17-7-2-3-8-18(17)22)26-30(20(27)31)14-28-9-11-29(12-10-28)16-6-4-5-15(13-16)21(23,24)25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 451.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 31056941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).