5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide

C15H12ClN5O2S2 — CID 175679369

IUPAC5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide
SMILESNC(=S)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5O2S2/c16-10-3-1-9(2-4-10)14-13(15(17)24)19-20-21(14)11-5-7-12(8-6-11)25(18,22)23/h1-8H,(H2,17,24)(H2,18,22,23)
InChIKeyJTNROXFYLNNWTN-UHFFFAOYSA-N
MW393.88 g/mol
LogP1.87
Rot. Bonds4

About 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide

5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide (PubChem CID 175679369) has the molecular formula C15H12ClN5O2S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide
PubChem CID175679369
Molecular FormulaC15H12ClN5O2S2
Molecular Weight393.88 g/mol
Exact Mass393.01
IUPAC Name5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide
SMILESNC(=S)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5O2S2/c16-10-3-1-9(2-4-10)14-13(15(17)24)19-20-21(14)11-5-7-12(8-6-11)25(18,22)23/h1-8H,(H2,17,24)(H2,18,22,23)
InChIKeyJTNROXFYLNNWTN-UHFFFAOYSA-N
XLogP1.87
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 9865808
4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9800211
4-[4-Chloro-5-(4-chloro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10296709
4-(4-Chloro-3-methyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10497881
4-[4-Chloro-5-(4-chloro-phenyl)-3-cyano-pyrazol-1-yl]-benzenesulfonamide
CID 10644259
4-[5-(4-Chloro-phenyl)-4-methyl-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10764356
4-[5-(4-Chloro-phenyl)-4-ethyl-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10765040
4-[5-(4-Chloro-phenyl)-3-cyanomethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10833127
5-(4-Chlorophenyl)-1-(4-methanesulfonylphenyl)-1H-[1,2,3]triazole
CID 21859785
5-(4-Chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carboxamide
CID 145986297
4-[5-Phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
CID 155530326
4-[4-(4-Chlorophenyl)triazol-1-yl]benzenesulfonamide
CID 71723168

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide (CID 175679369) is 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide is NC(=S)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide?
The InChIKey is JTNROXFYLNNWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2S2/c16-10-3-1-9(2-4-10)14-13(15(17)24)19-20-21(14)11-5-7-12(8-6-11)25(18,22)23/h1-8H,(H2,17,24)(H2,18,22,23).
What are the key properties of 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide?
5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide has a molecular weight of 393.88 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)triazole-4-carbothioamide is sourced from PubChem (CID 175679369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).