5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione

C16H20ClF3N4S — CID 55700029

IUPAC5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)CN(Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)CC(F)(F)F
InChIInChI=1S/C16H20ClF3N4S/c1-11(2)8-23(9-16(18,19)20)10-24-15(25)22(3)14(21-24)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyGITUGUZDMKDWRE-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.75
Rot. Bonds6

About 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 55700029) has the molecular formula C16H20ClF3N4S and a molecular weight of 392.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
PubChem CID55700029
Molecular FormulaC16H20ClF3N4S
Molecular Weight392.88 g/mol
Exact Mass392.10
IUPAC Name5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)CN(Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)CC(F)(F)F
InChIInChI=1S/C16H20ClF3N4S/c1-11(2)8-23(9-16(18,19)20)10-24-15(25)22(3)14(21-24)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyGITUGUZDMKDWRE-UHFFFAOYSA-N
XLogP4.75
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 24605077
5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione
CID 3087355
5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285718
5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 24650823
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25328729
5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 55861723
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9285715
[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870314
5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 27077308
5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 9319092

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione (CID 55700029) is 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione is CC(C)CN(Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)CC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is GITUGUZDMKDWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4S/c1-11(2)8-23(9-16(18,19)20)10-24-15(25)22(3)14(21-24)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 392.88 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-2-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55700029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).