4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide

C13H13N5O3S — CID 41123755

IUPAC4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C13H13N5O3S/c1-8-3-5-10(6-4-8)22(20,21)17-11-9(2)16-13-14-7-15-18(13)12(11)19/h3-7,17H,1-2H3,(H,14,15,16)
InChIKeyLFVLTPWDMUQVCO-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.84
Rot. Bonds3

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

4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 41123755) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
PubChem CID41123755
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C13H13N5O3S/c1-8-3-5-10(6-4-8)22(20,21)17-11-9(2)16-13-14-7-15-18(13)12(11)19/h3-7,17H,1-2H3,(H,14,15,16)
InChIKeyLFVLTPWDMUQVCO-UHFFFAOYSA-N
XLogP0.84
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide (CID 41123755) is 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1.
What is the InChIKey of 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is LFVLTPWDMUQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-8-3-5-10(6-4-8)22(20,21)17-11-9(2)16-13-14-7-15-18(13)12(11)19/h3-7,17H,1-2H3,(H,14,15,16).
What are the key properties of 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 319.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 41123755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).