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

C23H18ClN5O2S — CID 3417885

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

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

N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 3417885) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID3417885
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC NameN-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1
InChIInChI=1S/C23H18ClN5O2S/c24-18-13-11-16(12-14-18)20-15-21(17-7-3-1-4-8-17)29-23(25-20)26-22(27-29)28-32(30,31)19-9-5-2-6-10-19/h1-15,21H,(H2,25,26,27,28)
InChIKeyDEXVFDNMCKSIRH-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 N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 3417885) is N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is DEXVFDNMCKSIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c24-18-13-11-16(12-14-18)20-15-21(17-7-3-1-4-8-17)29-23(25-20)26-22(27-29)28-32(30,31)19-9-5-2-6-10-19/h1-15,21H,(H2,25,26,27,28).
What are the key properties of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
N-[5-(4-chlorophenyl)-7-phenyl-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 N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3417885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).