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

C17H15F3N6O2S2 — CID 2210114

IUPAC1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H15F3N6O2S2/c18-17(19,20)12-3-1-2-11(8-12)9-26-10-22-15(25-26)24-16(29)23-13-4-6-14(7-5-13)30(21,27)28/h1-8,10H,9H2,(H2,21,27,28)(H2,23,24,25,29)
InChIKeyRSWQVJIFAVLVFP-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.80
Rot. Bonds5

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

1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 2210114) has the molecular formula C17H15F3N6O2S2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID2210114
Molecular FormulaC17H15F3N6O2S2
Molecular Weight456.48 g/mol
Exact Mass456.07
IUPAC Name1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H15F3N6O2S2/c18-17(19,20)12-3-1-2-11(8-12)9-26-10-22-15(25-26)24-16(29)23-13-4-6-14(7-5-13)30(21,27)28/h1-8,10H,9H2,(H2,21,27,28)(H2,23,24,25,29)
InChIKeyRSWQVJIFAVLVFP-UHFFFAOYSA-N
XLogP2.80
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea (CID 2210114) is 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is RSWQVJIFAVLVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2S2/c18-17(19,20)12-3-1-2-11(8-12)9-26-10-22-15(25-26)24-16(29)23-13-4-6-14(7-5-13)30(21,27)28/h1-8,10H,9H2,(H2,21,27,28)(H2,23,24,25,29).
What are the key properties of 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea?
1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 456.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 2210114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).