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

C9H11ClN6OS — CID 55144275

IUPAC3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ncnc(Cl)c2N)n[nH]c1=O
InChIInChI=1S/C9H11ClN6OS/c1-4(2)16-8(17)14-15-9(16)18-7-5(11)6(10)12-3-13-7/h3-4H,11H2,1-2H3,(H,14,17)
InChIKeyMVAXGSOIBYOIDT-UHFFFAOYSA-N
MW286.75 g/mol
LogP1.33
Rot. Bonds3

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

3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55144275) has the molecular formula C9H11ClN6OS and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55144275
Molecular FormulaC9H11ClN6OS
Molecular Weight286.75 g/mol
Exact Mass286.04
IUPAC Name3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ncnc(Cl)c2N)n[nH]c1=O
InChIInChI=1S/C9H11ClN6OS/c1-4(2)16-8(17)14-15-9(16)18-7-5(11)6(10)12-3-13-7/h3-4H,11H2,1-2H3,(H,14,17)
InChIKeyMVAXGSOIBYOIDT-UHFFFAOYSA-N
XLogP1.33
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55144275) is 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ncnc(Cl)c2N)n[nH]c1=O.
What is the InChIKey of 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is MVAXGSOIBYOIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6OS/c1-4(2)16-8(17)14-15-9(16)18-7-5(11)6(10)12-3-13-7/h3-4H,11H2,1-2H3,(H,14,17).
What are the key properties of 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 286.75 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55144275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).