3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C15H13N7OS — CID 2587357

IUPAC3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1
InChIInChI=1S/C15H13N7OS/c1-9-7-10(2)22-14(16-9)17-15(19-22)24-8-21-13(23)11-5-3-4-6-12(11)18-20-21/h3-7H,8H2,1-2H3
InChIKeySPMGUYCGRWBRLE-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.60
Rot. Bonds3

About 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2587357) has the molecular formula C15H13N7OS and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2587357
Molecular FormulaC15H13N7OS
Molecular Weight339.38 g/mol
Exact Mass339.09
IUPAC Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1
InChIInChI=1S/C15H13N7OS/c1-9-7-10(2)22-14(16-9)17-15(19-22)24-8-21-13(23)11-5-3-4-6-12(11)18-20-21/h3-7H,8H2,1-2H3
InChIKeySPMGUYCGRWBRLE-UHFFFAOYSA-N
XLogP1.60
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 2094380
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2587014
3-([1,2,4]Triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 2622858
2-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-1-phenylethanone
CID 714427
3-[(4,5,6-Trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2125120
3-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 2998638
7,11,13-Trimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 11850145
N-{2-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]ethyl}-N-ethyl-2-(2H-tetrazol-2-yl)benzamide
CID 121416954
N-{5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}-2-fluorobenzamide
CID 23607310
3-Methyl-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 24619012
3-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]quinazolin-4-one
CID 72204863

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2587357) is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1.
What is the InChIKey of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SPMGUYCGRWBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7OS/c1-9-7-10(2)22-14(16-9)17-15(19-22)24-8-21-13(23)11-5-3-4-6-12(11)18-20-21/h3-7H,8H2,1-2H3.
What are the key properties of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 339.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2587357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).