3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C12H14N6OS2 — CID 62882605

IUPAC3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(N)c3ccsc3n2)n[nH]c1=O
InChIInChI=1S/C12H14N6OS2/c1-2-4-18-11(19)16-17-12(18)21-6-8-14-9(13)7-3-5-20-10(7)15-8/h3,5H,2,4,6H2,1H3,(H,16,19)(H2,13,14,15)
InChIKeyAOFFUZGRBWIILO-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.86
Rot. Bonds5

About 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882605) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882605
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(N)c3ccsc3n2)n[nH]c1=O
InChIInChI=1S/C12H14N6OS2/c1-2-4-18-11(19)16-17-12(18)21-6-8-14-9(13)7-3-5-20-10(7)15-8/h3,5H,2,4,6H2,1H3,(H,16,19)(H2,13,14,15)
InChIKeyAOFFUZGRBWIILO-UHFFFAOYSA-N
XLogP1.86
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 62882605) is 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nc(N)c3ccsc3n2)n[nH]c1=O.
What is the InChIKey of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is AOFFUZGRBWIILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-2-4-18-11(19)16-17-12(18)21-6-8-14-9(13)7-3-5-20-10(7)15-8/h3,5H,2,4,6H2,1H3,(H,16,19)(H2,13,14,15).
What are the key properties of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 322.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).