3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C11H16N4O2S — CID 62884246

IUPAC3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccco2)C(C)N)n[nH]c1=O
InChIInChI=1S/C11H16N4O2S/c1-3-15-10(16)13-14-11(15)18-9(7(2)12)8-5-4-6-17-8/h4-7,9H,3,12H2,1-2H3,(H,13,16)
InChIKeyYSMAUZXBUWYRLF-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.36
Rot. Bonds5

About 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62884246) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62884246
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccco2)C(C)N)n[nH]c1=O
InChIInChI=1S/C11H16N4O2S/c1-3-15-10(16)13-14-11(15)18-9(7(2)12)8-5-4-6-17-8/h4-7,9H,3,12H2,1-2H3,(H,13,16)
InChIKeyYSMAUZXBUWYRLF-UHFFFAOYSA-N
XLogP1.36
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62884246) is 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC(c2ccco2)C(C)N)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is YSMAUZXBUWYRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-3-15-10(16)13-14-11(15)18-9(7(2)12)8-5-4-6-17-8/h4-7,9H,3,12H2,1-2H3,(H,13,16).
What are the key properties of 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 268.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).