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

C9H12N4O2S — CID 62898087

IUPAC3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SC(CN)c2ccco2)n[nH]c1=O
InChIInChI=1S/C9H12N4O2S/c1-13-8(14)11-12-9(13)16-7(5-10)6-3-2-4-15-6/h2-4,7H,5,10H2,1H3,(H,11,14)
InChIKeyKDIZGORKCGEBJU-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.49
Rot. Bonds4

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

3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898087) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898087
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SC(CN)c2ccco2)n[nH]c1=O
InChIInChI=1S/C9H12N4O2S/c1-13-8(14)11-12-9(13)16-7(5-10)6-3-2-4-15-6/h2-4,7H,5,10H2,1H3,(H,11,14)
InChIKeyKDIZGORKCGEBJU-UHFFFAOYSA-N
XLogP0.49
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.49
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)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898087) is 3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SC(CN)c2ccco2)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is KDIZGORKCGEBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-13-8(14)11-12-9(13)16-7(5-10)6-3-2-4-15-6/h2-4,7H,5,10H2,1H3,(H,11,14).
What are the key properties of 3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 240.29 g/mol, XLogP of 0.49, 4 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)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).