4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide

C28H25N9O2S2 — CID 155903094

IUPAC4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
SMILESCc1nc(N2N=C(c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)CC2c2ccccc2)sc1/N=N/c1ccccc1
InChIInChI=1S/C28H25N9O2S2/c1-18-27(33-31-21-11-7-4-8-12-21)40-28(30-18)37-25(20-9-5-3-6-10-20)17-24(34-37)26-19(2)36(35-32-26)22-13-15-23(16-14-22)41(29,38)39/h3-16,25H,17H2,1-2H3,(H2,29,38,39)/b33-31+
InChIKeyQBUBCTDDTDSCEO-QOSDPKFLSA-N
MW583.70 g/mol
LogP5.76
Rot. Bonds7

About 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide

4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide (PubChem CID 155903094) has the molecular formula C28H25N9O2S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
PubChem CID155903094
Molecular FormulaC28H25N9O2S2
Molecular Weight583.70 g/mol
Exact Mass583.16
IUPAC Name4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
SMILESCc1nc(N2N=C(c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)CC2c2ccccc2)sc1/N=N/c1ccccc1
InChIInChI=1S/C28H25N9O2S2/c1-18-27(33-31-21-11-7-4-8-12-21)40-28(30-18)37-25(20-9-5-3-6-10-20)17-24(34-37)26-19(2)36(35-32-26)22-13-15-23(16-14-22)41(29,38)39/h3-16,25H,17H2,1-2H3,(H2,29,38,39)/b33-31+
InChIKeyQBUBCTDDTDSCEO-QOSDPKFLSA-N
XLogP5.76
TPSA144.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide (CID 155903094) is 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide is Cc1nc(N2N=C(c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)CC2c2ccccc2)sc1/N=N/c1ccccc1.
What is the InChIKey of 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
The InChIKey is QBUBCTDDTDSCEO-QOSDPKFLSA-N. The full InChI is InChI=1S/C28H25N9O2S2/c1-18-27(33-31-21-11-7-4-8-12-21)40-28(30-18)37-25(20-9-5-3-6-10-20)17-24(34-37)26-19(2)36(35-32-26)22-13-15-23(16-14-22)41(29,38)39/h3-16,25H,17H2,1-2H3,(H2,29,38,39)/b33-31+.
What are the key properties of 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide has a molecular weight of 583.70 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155903094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).