1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea

C19H18F3N5S — CID 1296269

IUPAC1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESFC(F)(F)c1cccc(Cn2cnc(NC(=S)NCCc3ccccc3)n2)c1
InChIInChI=1S/C19H18F3N5S/c20-19(21,22)16-8-4-7-15(11-16)12-27-13-24-17(26-27)25-18(28)23-10-9-14-5-2-1-3-6-14/h1-8,11,13H,9-10,12H2,(H2,23,25,26,28)
InChIKeyNXHVRAIZBPTGTL-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.87
Rot. Bonds6

About 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea

1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 1296269) has the molecular formula C19H18F3N5S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID1296269
Molecular FormulaC19H18F3N5S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESFC(F)(F)c1cccc(Cn2cnc(NC(=S)NCCc3ccccc3)n2)c1
InChIInChI=1S/C19H18F3N5S/c20-19(21,22)16-8-4-7-15(11-16)12-27-13-24-17(26-27)25-18(28)23-10-9-14-5-2-1-3-6-14/h1-8,11,13H,9-10,12H2,(H2,23,25,26,28)
InChIKeyNXHVRAIZBPTGTL-UHFFFAOYSA-N
XLogP3.87
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (CID 1296269) is 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is FC(F)(F)c1cccc(Cn2cnc(NC(=S)NCCc3ccccc3)n2)c1.
What is the InChIKey of 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is NXHVRAIZBPTGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5S/c20-19(21,22)16-8-4-7-15(11-16)12-27-13-24-17(26-27)25-18(28)23-10-9-14-5-2-1-3-6-14/h1-8,11,13H,9-10,12H2,(H2,23,25,26,28).
What are the key properties of 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 405.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 1296269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).