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

C8H10N6OS — CID 80891859

IUPAC3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccnc(N)n2)n[nH]c1=O
InChIInChI=1S/C8H10N6OS/c1-2-14-7(15)12-13-8(14)16-5-3-4-10-6(9)11-5/h3-4H,2H2,1H3,(H,12,15)(H2,9,10,11)
InChIKeyJZFDMXMUJNRKCZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.11
Rot. Bonds3

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

3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 80891859) has the molecular formula C8H10N6OS and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID80891859
Molecular FormulaC8H10N6OS
Molecular Weight238.28 g/mol
Exact Mass238.06
IUPAC Name3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccnc(N)n2)n[nH]c1=O
InChIInChI=1S/C8H10N6OS/c1-2-14-7(15)12-13-8(14)16-5-3-4-10-6(9)11-5/h3-4H,2H2,1H3,(H,12,15)(H2,9,10,11)
InChIKeyJZFDMXMUJNRKCZ-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 80891859) is 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccnc(N)n2)n[nH]c1=O.
What is the InChIKey of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JZFDMXMUJNRKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS/c1-2-14-7(15)12-13-8(14)16-5-3-4-10-6(9)11-5/h3-4H,2H2,1H3,(H,12,15)(H2,9,10,11).
What are the key properties of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-aminopyrimidin-4-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-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).