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

C12H18N4O2S — CID 55128714

IUPAC3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccc(C)o2)C(C)N)n[nH]c1=O
InChIInChI=1S/C12H18N4O2S/c1-4-16-11(17)14-15-12(16)19-10(8(3)13)9-6-5-7(2)18-9/h5-6,8,10H,4,13H2,1-3H3,(H,14,17)
InChIKeyIIDUPAPBAGKFFH-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.67
Rot. Bonds5

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

3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55128714) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55128714
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccc(C)o2)C(C)N)n[nH]c1=O
InChIInChI=1S/C12H18N4O2S/c1-4-16-11(17)14-15-12(16)19-10(8(3)13)9-6-5-7(2)18-9/h5-6,8,10H,4,13H2,1-3H3,(H,14,17)
InChIKeyIIDUPAPBAGKFFH-UHFFFAOYSA-N
XLogP1.67
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 55128714) is 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC(c2ccc(C)o2)C(C)N)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IIDUPAPBAGKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-4-16-11(17)14-15-12(16)19-10(8(3)13)9-6-5-7(2)18-9/h5-6,8,10H,4,13H2,1-3H3,(H,14,17).
What are the key properties of 3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.37 g/mol, XLogP of 1.67, 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-(5-methylfuran-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).