4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C22H20N4O2S2 — CID 1124620

IUPAC4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2n[nH]c(=S)n2-c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O2S2/c1-17-12-14-20(15-13-17)30(27,28)25(18-8-4-2-5-9-18)16-21-23-24-22(29)26(21)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,24,29)
InChIKeyHQLXSKLOAKSDSR-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.63
Rot. Bonds6

About 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 1124620) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID1124620
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2n[nH]c(=S)n2-c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O2S2/c1-17-12-14-20(15-13-17)30(27,28)25(18-8-4-2-5-9-18)16-21-23-24-22(29)26(21)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,24,29)
InChIKeyHQLXSKLOAKSDSR-UHFFFAOYSA-N
XLogP4.63
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 1124620) is 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2n[nH]c(=S)n2-c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is HQLXSKLOAKSDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-17-12-14-20(15-13-17)30(27,28)25(18-8-4-2-5-9-18)16-21-23-24-22(29)26(21)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,24,29).
What are the key properties of 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 436.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1124620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).