3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C7H8N6OS — CID 116798261

IUPAC3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nccc(N)n2)n[nH]c1=O
InChIInChI=1S/C7H8N6OS/c1-13-6(14)11-12-7(13)15-5-9-3-2-4(8)10-5/h2-3H,1H3,(H,11,14)(H2,8,9,10)
InChIKeyGMZQDUONURWGBG-UHFFFAOYSA-N
MW224.25 g/mol
LogP-0.37
Rot. Bonds2

About 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 116798261) has the molecular formula C7H8N6OS and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID116798261
Molecular FormulaC7H8N6OS
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nccc(N)n2)n[nH]c1=O
InChIInChI=1S/C7H8N6OS/c1-13-6(14)11-12-7(13)15-5-9-3-2-4(8)10-5/h2-3H,1H3,(H,11,14)(H2,8,9,10)
InChIKeyGMZQDUONURWGBG-UHFFFAOYSA-N
XLogP-0.37
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 116798257
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892466
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892017
3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896021
3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80937504
3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80891784
3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898059
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551443
5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 55129607
3-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929135
2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 116798194
3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896204

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 116798261) is 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nccc(N)n2)n[nH]c1=O.
What is the InChIKey of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GMZQDUONURWGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6OS/c1-13-6(14)11-12-7(13)15-5-9-3-2-4(8)10-5/h2-3H,1H3,(H,11,14)(H2,8,9,10).
What are the key properties of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 224.25 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 116798261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).