N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C17H19N7O4S — CID 22432509

IUPACN-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[nH]1
InChIInChI=1S/C17H19N7O4S/c1-5-13-19-16-18-9(2)14(15(25)24(16)20-13)21-29(27,28)10-6-7-11-12(8-10)23(4)17(26)22(11)3/h6-8,21H,5H2,1-4H3,(H,18,19,20)
InChIKeyBPQLWGKIWBFGET-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.28
Rot. Bonds4

About N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 22432509) has the molecular formula C17H19N7O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID22432509
Molecular FormulaC17H19N7O4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC NameN-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[nH]1
InChIInChI=1S/C17H19N7O4S/c1-5-13-19-16-18-9(2)14(15(25)24(16)20-13)21-29(27,28)10-6-7-11-12(8-10)23(4)17(26)22(11)3/h6-8,21H,5H2,1-4H3,(H,18,19,20)
InChIKeyBPQLWGKIWBFGET-UHFFFAOYSA-N
XLogP0.28
TPSA136.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 22432509) is N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is CCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[nH]1.
What is the InChIKey of N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is BPQLWGKIWBFGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S/c1-5-13-19-16-18-9(2)14(15(25)24(16)20-13)21-29(27,28)10-6-7-11-12(8-10)23(4)17(26)22(11)3/h6-8,21H,5H2,1-4H3,(H,18,19,20).
What are the key properties of N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 417.45 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 22432509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).