5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

C19H19N7O2S2 — CID 139267434

IUPAC5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1c(C2=NN(C(N)=S)C(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N7O2S2/c1-12-18(22-24-25(12)14-7-9-15(10-8-14)30(21,27)28)16-11-17(26(23-16)19(20)29)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,20,29)(H2,21,27,28)
InChIKeyUJRJKALWMOVWDN-UHFFFAOYSA-N
MW441.54 g/mol
LogP1.62
Rot. Bonds4

About 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 139267434) has the molecular formula C19H19N7O2S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID139267434
Molecular FormulaC19H19N7O2S2
Molecular Weight441.54 g/mol
Exact Mass441.10
IUPAC Name5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1c(C2=NN(C(N)=S)C(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N7O2S2/c1-12-18(22-24-25(12)14-7-9-15(10-8-14)30(21,27)28)16-11-17(26(23-16)19(20)29)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,20,29)(H2,21,27,28)
InChIKeyUJRJKALWMOVWDN-UHFFFAOYSA-N
XLogP1.62
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 139267434) is 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1c(C2=NN(C(N)=S)C(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is UJRJKALWMOVWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S2/c1-12-18(22-24-25(12)14-7-9-15(10-8-14)30(21,27)28)16-11-17(26(23-16)19(20)29)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,20,29)(H2,21,27,28).
What are the key properties of 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 441.54 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 139267434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).