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

C8H10N6OS — CID 116798257

IUPAC3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nccc(N)n2)n[nH]c1=O
InChIInChI=1S/C8H10N6OS/c1-2-14-7(15)12-13-8(14)16-6-10-4-3-5(9)11-6/h3-4H,2H2,1H3,(H,12,15)(H2,9,10,11)
InChIKeyLVTWJFXPXKUALH-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.11
Rot. Bonds3

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

3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 116798257) has the molecular formula C8H10N6OS and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID116798257
Molecular FormulaC8H10N6OS
Molecular Weight238.28 g/mol
Exact Mass238.06
IUPAC Name3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nccc(N)n2)n[nH]c1=O
InChIInChI=1S/C8H10N6OS/c1-2-14-7(15)12-13-8(14)16-6-10-4-3-5(9)11-6/h3-4H,2H2,1H3,(H,12,15)(H2,9,10,11)
InChIKeyLVTWJFXPXKUALH-UHFFFAOYSA-N
XLogP0.11
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 116798261
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551443
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889
3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 80891780
4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 116649300
3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63963474
3-[(6-chloro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63588823
3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 116798254
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 55239148
4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928901
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 60702126
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 116798257) is 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nccc(N)n2)n[nH]c1=O.
What is the InChIKey of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is LVTWJFXPXKUALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS/c1-2-14-7(15)12-13-8(14)16-6-10-4-3-5(9)11-6/h3-4H,2H2,1H3,(H,12,15)(H2,9,10,11).
What are the key properties of 3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 238.28 g/mol, XLogP of 0.11, 3 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 116798257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).