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

C23H18ClN5O2S — CID 3381229

IUPAC4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5O2S/c24-18-11-13-19(14-12-18)32(30,31)28-22-26-23-25-20(16-7-3-1-4-8-16)15-21(29(23)27-22)17-9-5-2-6-10-17/h1-15,21H,(H2,25,26,27,28)
InChIKeyGYCZHUOMKZTYPD-UHFFFAOYSA-N
MW463.95 g/mol
LogP4.79
Rot. Bonds5

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

4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide (PubChem CID 3381229) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
PubChem CID3381229
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC Name4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5O2S/c24-18-11-13-19(14-12-18)32(30,31)28-22-26-23-25-20(16-7-3-1-4-8-16)15-21(29(23)27-22)17-9-5-2-6-10-17/h1-15,21H,(H2,25,26,27,28)
InChIKeyGYCZHUOMKZTYPD-UHFFFAOYSA-N
XLogP4.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide (CID 3381229) is 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GYCZHUOMKZTYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c24-18-11-13-19(14-12-18)32(30,31)28-22-26-23-25-20(16-7-3-1-4-8-16)15-21(29(23)27-22)17-9-5-2-6-10-17/h1-15,21H,(H2,25,26,27,28).
What are the key properties of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide has a molecular weight of 463.95 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 3381229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).