3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C10H14N4O2S — CID 113372569

IUPAC3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2ccc(CN)o2)n[nH]c1=O
InChIInChI=1S/C10H14N4O2S/c1-2-14-9(15)12-13-10(14)17-6-8-4-3-7(5-11)16-8/h3-4H,2,5-6,11H2,1H3,(H,12,15)
InChIKeyJNJBUZHDBQIJPF-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.94
Rot. Bonds5

About 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 113372569) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID113372569
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2ccc(CN)o2)n[nH]c1=O
InChIInChI=1S/C10H14N4O2S/c1-2-14-9(15)12-13-10(14)17-6-8-4-3-7(5-11)16-8/h3-4H,2,5-6,11H2,1H3,(H,12,15)
InChIKeyJNJBUZHDBQIJPF-UHFFFAOYSA-N
XLogP0.94
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 113372569) is 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2ccc(CN)o2)n[nH]c1=O.
What is the InChIKey of 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JNJBUZHDBQIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-2-14-9(15)12-13-10(14)17-6-8-4-3-7(5-11)16-8/h3-4H,2,5-6,11H2,1H3,(H,12,15).
What are the key properties of 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 254.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 113372569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).