N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide

C18H16ClN5O3S — CID 4919500

IUPACN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1
InChIInChI=1S/C18H16ClN5O3S/c1-11-2-8-14(9-3-11)28(26,27)23-17-21-18-20-16(25)10-15(24(18)22-17)12-4-6-13(19)7-5-12/h2-9,15H,10H2,1H3,(H2,20,21,22,23,25)
InChIKeyCIZWSSIJKJDBIZ-UHFFFAOYSA-N
MW417.88 g/mol
LogP2.97
Rot. Bonds4

About N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 4919500) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID4919500
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC NameN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1
InChIInChI=1S/C18H16ClN5O3S/c1-11-2-8-14(9-3-11)28(26,27)23-17-21-18-20-16(25)10-15(24(18)22-17)12-4-6-13(19)7-5-12/h2-9,15H,10H2,1H3,(H2,20,21,22,23,25)
InChIKeyCIZWSSIJKJDBIZ-UHFFFAOYSA-N
XLogP2.97
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 4919500) is N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is CIZWSSIJKJDBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-11-2-8-14(9-3-11)28(26,27)23-17-21-18-20-16(25)10-15(24(18)22-17)12-4-6-13(19)7-5-12/h2-9,15H,10H2,1H3,(H2,20,21,22,23,25).
What are the key properties of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 417.88 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4919500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).