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

C20H20N8O4S2 — CID 139267545

IUPACN-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N8O4S2/c1-12-19(23-25-26(12)14-7-9-16(10-8-14)34(21,31)32)17-11-18(27(24-17)20(33)22-2)13-3-5-15(6-4-13)28(29)30/h3-10,18H,11H2,1-2H3,(H,22,33)(H2,21,31,32)
InChIKeyWFWUZCZWRSEPDL-UHFFFAOYSA-N
MW500.57 g/mol
LogP1.79
Rot. Bonds5

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

N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 139267545) has the molecular formula C20H20N8O4S2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID139267545
Molecular FormulaC20H20N8O4S2
Molecular Weight500.57 g/mol
Exact Mass500.10
IUPAC NameN-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N8O4S2/c1-12-19(23-25-26(12)14-7-9-16(10-8-14)34(21,31)32)17-11-18(27(24-17)20(33)22-2)13-3-5-15(6-4-13)28(29)30/h3-10,18H,11H2,1-2H3,(H,22,33)(H2,21,31,32)
InChIKeyWFWUZCZWRSEPDL-UHFFFAOYSA-N
XLogP1.79
TPSA161.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
CID 139083922
4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
CID 155903088
5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25269929
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 156612765
5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135540920
4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
CID 177491611
3-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 50906489
1-[5-(furan-2-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15716865
(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 1416948
1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 156612763

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 139267545) is N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is WFWUZCZWRSEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O4S2/c1-12-19(23-25-26(12)14-7-9-16(10-8-14)34(21,31)32)17-11-18(27(24-17)20(33)22-2)13-3-5-15(6-4-13)28(29)30/h3-10,18H,11H2,1-2H3,(H,22,33)(H2,21,31,32).
What are the key properties of N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 500.57 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 139267545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).