5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

C16H20F3N5S — CID 17460657

IUPAC5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN3CCN(CC(F)(F)F)CC3)[nH]2)cc1
InChIInChI=1S/C16H20F3N5S/c1-12-2-4-13(5-3-12)14-20-15(25)24(21-14)11-23-8-6-22(7-9-23)10-16(17,18)19/h2-5H,6-11H2,1H3,(H,20,21,25)
InChIKeyCOBAILCZCSNNCP-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.05
Rot. Bonds4

About 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 17460657) has the molecular formula C16H20F3N5S and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID17460657
Molecular FormulaC16H20F3N5S
Molecular Weight371.43 g/mol
Exact Mass371.14
IUPAC Name5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN3CCN(CC(F)(F)F)CC3)[nH]2)cc1
InChIInChI=1S/C16H20F3N5S/c1-12-2-4-13(5-3-12)14-20-15(25)24(21-14)11-23-8-6-22(7-9-23)10-16(17,18)19/h2-5H,6-11H2,1H3,(H,20,21,25)
InChIKeyCOBAILCZCSNNCP-UHFFFAOYSA-N
XLogP3.05
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 17460657) is 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is Cc1ccc(-c2nc(=S)n(CN3CCN(CC(F)(F)F)CC3)[nH]2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is COBAILCZCSNNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5S/c1-12-2-4-13(5-3-12)14-20-15(25)24(21-14)11-23-8-6-22(7-9-23)10-16(17,18)19/h2-5H,6-11H2,1H3,(H,20,21,25).
What are the key properties of 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 371.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 17460657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).