2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H12N6OS — CID 3162791

IUPAC2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccnc(SCc2cc(=O)n3[nH]c(C)nc3n2)n1
InChIInChI=1S/C12H12N6OS/c1-7-3-4-13-12(14-7)20-6-9-5-10(19)18-11(16-9)15-8(2)17-18/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyMSGITHGCHYBEEC-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.12
Rot. Bonds3

About 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3162791) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3162791
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccnc(SCc2cc(=O)n3[nH]c(C)nc3n2)n1
InChIInChI=1S/C12H12N6OS/c1-7-3-4-13-12(14-7)20-6-9-5-10(19)18-11(16-9)15-8(2)17-18/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyMSGITHGCHYBEEC-UHFFFAOYSA-N
XLogP1.12
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

2-((4-Methylpyrimidin-2-yl)thio)acetamide
CID 863173
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-(6-methyl-2-((1-methylethyl)thio)-4-pyrimidinyl)-
CID 3074010
N-(6-methyl-7-oxo-7H-thiazolo[3,2-b][1,2,4]triazin-3-yl)-2-((4-methylpyrimidin-2-yl)thio)acetamide
CID 42569151
2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one
CID 58641804
3-Methyl-1-(4-trifluoromethyl-2-pyrimidyl)-3-pyrazolin-5-one
CID 69007872
5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 4896216
5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17168502
7-[[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18158516
2-Ethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 24634171
7-oxo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55727765
4-methyl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one
CID 136228997
4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one
CID 136765323

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3162791) is 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccnc(SCc2cc(=O)n3[nH]c(C)nc3n2)n1.
What is the InChIKey of 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MSGITHGCHYBEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-7-3-4-13-12(14-7)20-6-9-5-10(19)18-11(16-9)15-8(2)17-18/h3-5H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 288.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3162791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).