3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H12N6OS — CID 80937504

IUPAC3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1nc(N)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H12N6OS/c1-3-6-11-5(10)4-7(12-6)17-9-14-13-8(16)15(9)2/h4H,3H2,1-2H3,(H,13,16)(H2,10,11,12)
InChIKeyYTGHRGXOAMULPK-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.19
Rot. Bonds3

About 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80937504) has the molecular formula C9H12N6OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80937504
Molecular FormulaC9H12N6OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC Name3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1nc(N)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H12N6OS/c1-3-6-11-5(10)4-7(12-6)17-9-14-13-8(16)15(9)2/h4H,3H2,1-2H3,(H,13,16)(H2,10,11,12)
InChIKeyYTGHRGXOAMULPK-UHFFFAOYSA-N
XLogP0.19
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 80937504) is 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCc1nc(N)cc(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is YTGHRGXOAMULPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS/c1-3-6-11-5(10)4-7(12-6)17-9-14-13-8(16)15(9)2/h4H,3H2,1-2H3,(H,13,16)(H2,10,11,12).
What are the key properties of 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 252.30 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80937504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).