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

C10H8F3N5S — CID 19687020

IUPAC1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H8F3N5S/c11-10(12,13)7-3-1-2-4-8(7)16-9(19)17-18-5-14-15-6-18/h1-6H,(H2,16,17,19)
InChIKeyBGXASFRPIQRVBT-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.24
Rot. Bonds2

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

1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19687020) has the molecular formula C10H8F3N5S and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID19687020
Molecular FormulaC10H8F3N5S
Molecular Weight287.27 g/mol
Exact Mass287.05
IUPAC Name1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H8F3N5S/c11-10(12,13)7-3-1-2-4-8(7)16-9(19)17-18-5-14-15-6-18/h1-6H,(H2,16,17,19)
InChIKeyBGXASFRPIQRVBT-UHFFFAOYSA-N
XLogP2.24
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,4-Triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4243593
[(4-methylphenyl)amino]-N-(1,2,4-triazol-4-yl)carboxamide
CID 4243595
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
1-(3-chloro-2-methylphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 718001
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
CID 3616182
1-(2,3-Dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 715993
1-(2,5-dimethylphenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 17268821
1-(5-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 19687016
1-(2,4-dimethylphenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 24818641
1-phenyl-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 840574
ST51012544
CID 5209743

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19687020) is 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nn1cnnc1.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is BGXASFRPIQRVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5S/c11-10(12,13)7-3-1-2-4-8(7)16-9(19)17-18-5-14-15-6-18/h1-6H,(H2,16,17,19).
What are the key properties of 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 287.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19687020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).