4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

C25H23N5O2S — CID 4003225

IUPAC4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C25H23N5O2S/c1-17-8-12-20(13-9-17)23-16-22(19-6-4-3-5-7-19)26-25-27-24(28-30(23)25)29-33(31,32)21-14-10-18(2)11-15-21/h3-16,23H,1-2H3,(H2,26,27,28,29)
InChIKeyKDTQSJBZIGDCNL-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.75
Rot. Bonds5

About 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 4003225) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID4003225
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C25H23N5O2S/c1-17-8-12-20(13-9-17)23-16-22(19-6-4-3-5-7-19)26-25-27-24(28-30(23)25)29-33(31,32)21-14-10-18(2)11-15-21/h3-16,23H,1-2H3,(H2,26,27,28,29)
InChIKeyKDTQSJBZIGDCNL-UHFFFAOYSA-N
XLogP4.75
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 4003225) is 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1.
What is the InChIKey of 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is KDTQSJBZIGDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-17-8-12-20(13-9-17)23-16-22(19-6-4-3-5-7-19)26-25-27-24(28-30(23)25)29-33(31,32)21-14-10-18(2)11-15-21/h3-16,23H,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 4003225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).