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

C24H20ClN5O3S — CID 3754774

IUPAC4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H20ClN5O3S/c1-33-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)26-24-27-23(28-30(22)24)29-34(31,32)20-13-9-18(25)10-14-20/h2-15,22H,1H3,(H2,26,27,28,29)
InChIKeyAWIFWNKBUAKUJT-UHFFFAOYSA-N
MW493.98 g/mol
LogP4.80
Rot. Bonds6

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

4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 3754774) has the molecular formula C24H20ClN5O3S and a molecular weight of 493.98 g/mol. Its IUPAC name is 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID3754774
Molecular FormulaC24H20ClN5O3S
Molecular Weight493.98 g/mol
Exact Mass493.10
IUPAC Name4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C24H20ClN5O3S/c1-33-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)26-24-27-23(28-30(22)24)29-34(31,32)20-13-9-18(25)10-14-20/h2-15,22H,1H3,(H2,26,27,28,29)
InChIKeyAWIFWNKBUAKUJT-UHFFFAOYSA-N
XLogP4.80
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 3754774) is 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is COc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is AWIFWNKBUAKUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3S/c1-33-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)26-24-27-23(28-30(22)24)29-34(31,32)20-13-9-18(25)10-14-20/h2-15,22H,1H3,(H2,26,27,28,29).
What are the key properties of 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 493.98 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3754774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).