5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide

C19H17ClN6O2S2 — CID 170164265

IUPAC5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCn1ncc(S(=O)(=O)NC(=S)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)n1
InChIInChI=1S/C19H17ClN6O2S2/c1-25-21-11-17(22-25)30(27,28)24-19(29)26-12-16(13-5-3-2-4-6-13)18(23-26)14-7-9-15(20)10-8-14/h2-11,16H,12H2,1H3,(H,24,29)
InChIKeyBOAMJTBJDFLLFO-UHFFFAOYSA-N
MW460.97 g/mol
LogP2.54
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 170164265) has the molecular formula C19H17ClN6O2S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID170164265
Molecular FormulaC19H17ClN6O2S2
Molecular Weight460.97 g/mol
Exact Mass460.05
IUPAC Name5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCn1ncc(S(=O)(=O)NC(=S)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)n1
InChIInChI=1S/C19H17ClN6O2S2/c1-25-21-11-17(22-25)30(27,28)24-19(29)26-12-16(13-5-3-2-4-6-13)18(23-26)14-7-9-15(20)10-8-14/h2-11,16H,12H2,1H3,(H,24,29)
InChIKeyBOAMJTBJDFLLFO-UHFFFAOYSA-N
XLogP2.54
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 166135596
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
CID 166135609
N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
CID 176792179
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 166135602
5-(4-chlorophenyl)-N-cyclohexylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 135164628
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
CID 155321429
(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-dimethylarsanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 173186579
5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267368

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 170164265) is 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cn1ncc(S(=O)(=O)NC(=S)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is BOAMJTBJDFLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S2/c1-25-21-11-17(22-25)30(27,28)24-19(29)26-12-16(13-5-3-2-4-6-13)18(23-26)14-7-9-15(20)10-8-14/h2-11,16H,12H2,1H3,(H,24,29).
What are the key properties of 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 460.97 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 170164265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).