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

C12H18N4O2S — CID 62898440

IUPAC3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C)c1ccc(C)o1
InChIInChI=1S/C12H18N4O2S/c1-4-8(13)10(9-6-5-7(2)18-9)19-12-15-14-11(17)16(12)3/h5-6,8,10H,4,13H2,1-3H3,(H,14,17)
InChIKeyHBSSCOGZHCGBBF-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.58
Rot. Bonds5

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

3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898440) 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)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898440
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C)c1ccc(C)o1
InChIInChI=1S/C12H18N4O2S/c1-4-8(13)10(9-6-5-7(2)18-9)19-12-15-14-11(17)16(12)3/h5-6,8,10H,4,13H2,1-3H3,(H,14,17)
InChIKeyHBSSCOGZHCGBBF-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898077
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898443
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
3-[2-amino-1-(2-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884773
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898087
3-(2-amino-1-thiophen-2-ylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884252
3-[2-amino-1-(3-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883728
3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60659668
4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64632173

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898440) is 3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1C)c1ccc(C)o1.
What is the InChIKey of 3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is HBSSCOGZHCGBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-4-8(13)10(9-6-5-7(2)18-9)19-12-15-14-11(17)16(12)3/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)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.37 g/mol, XLogP of 1.58, 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)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).