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

C18H15F4N5S — CID 2211810

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H15F4N5S/c19-15-6-4-12(5-7-15)9-23-17(28)25-16-24-11-27(26-16)10-13-2-1-3-14(8-13)18(20,21)22/h1-8,11H,9-10H2,(H2,23,25,26,28)
InChIKeyFFHZUDYZDXWJTG-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.97
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 2211810) has the molecular formula C18H15F4N5S and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID2211810
Molecular FormulaC18H15F4N5S
Molecular Weight409.41 g/mol
Exact Mass409.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H15F4N5S/c19-15-6-4-12(5-7-15)9-23-17(28)25-16-24-11-27(26-16)10-13-2-1-3-14(8-13)18(20,21)22/h1-8,11H,9-10H2,(H2,23,25,26,28)
InChIKeyFFHZUDYZDXWJTG-UHFFFAOYSA-N
XLogP3.97
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.97
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-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (CID 2211810) is 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is Fc1ccc(CNC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is FFHZUDYZDXWJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5S/c19-15-6-4-12(5-7-15)9-23-17(28)25-16-24-11-27(26-16)10-13-2-1-3-14(8-13)18(20,21)22/h1-8,11H,9-10H2,(H2,23,25,26,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 409.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 2211810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).