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3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide

C12H9Cl2N5O3S — CID 126457132

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
SMILESCc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2N5O3S/c1-6-10(11(20)19-12(17-6)15-5-16-19)18-23(21,22)7-2-3-8(13)9(14)4-7/h2-5,18H,1H3,(H,15,16,17)
InChIKeyBZDCLRZSNRBXQK-UHFFFAOYSA-N
MW374.21 g/mol
LogP1.83
Rot. Bonds3

About 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide

3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 126457132) has the molecular formula C12H9Cl2N5O3S and a molecular weight of 374.21 g/mol. Its IUPAC name is 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
PubChem CID126457132
Molecular FormulaC12H9Cl2N5O3S
Molecular Weight374.21 g/mol
Exact Mass372.98
IUPAC Name3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
SMILESCc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2N5O3S/c1-6-10(11(20)19-12(17-6)15-5-16-19)18-23(21,22)7-2-3-8(13)9(14)4-7/h2-5,18H,1H3,(H,15,16,17)
InChIKeyBZDCLRZSNRBXQK-UHFFFAOYSA-N
XLogP1.83
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide (CID 126457132) is 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide is Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is BZDCLRZSNRBXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O3S/c1-6-10(11(20)19-12(17-6)15-5-16-19)18-23(21,22)7-2-3-8(13)9(14)4-7/h2-5,18H,1H3,(H,15,16,17).
What are the key properties of 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 374.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 126457132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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