2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide

C12H17N5O2S — CID 75425834

IUPAC2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide
SMILESCc1cc(N2CCS(=O)(=O)C(C)(C)C2)n2ncnc2n1
InChIInChI=1S/C12H17N5O2S/c1-9-6-10(17-11(15-9)13-8-14-17)16-4-5-20(18,19)12(2,3)7-16/h6,8H,4-5,7H2,1-3H3
InChIKeyPGZXIOZBVLXJJP-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.45
Rot. Bonds1

About 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide

2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 75425834) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID75425834
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide
SMILESCc1cc(N2CCS(=O)(=O)C(C)(C)C2)n2ncnc2n1
InChIInChI=1S/C12H17N5O2S/c1-9-6-10(17-11(15-9)13-8-14-17)16-4-5-20(18,19)12(2,3)7-16/h6,8H,4-5,7H2,1-3H3
InChIKeyPGZXIOZBVLXJJP-UHFFFAOYSA-N
XLogP0.45
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide (CID 75425834) is 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide is Cc1cc(N2CCS(=O)(=O)C(C)(C)C2)n2ncnc2n1.
What is the InChIKey of 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is PGZXIOZBVLXJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-6-10(17-11(15-9)13-8-14-17)16-4-5-20(18,19)12(2,3)7-16/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide?
2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 295.37 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 75425834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).