1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one

C10H12N4O2 — CID 757193

IUPAC1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1N
InChIInChI=1S/C10H12N4O2/c1-2-4-8(15)14-10(11)12-9(13-14)7-5-3-6-16-7/h3,5-6H,2,4H2,1H3,(H2,11,12,13)
InChIKeyRQPNLQXHGVVKRW-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.56
Rot. Bonds3

About 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one

1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 757193) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
PubChem CID757193
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1N
InChIInChI=1S/C10H12N4O2/c1-2-4-8(15)14-10(11)12-9(13-14)7-5-3-6-16-7/h3,5-6H,2,4H2,1H3,(H2,11,12,13)
InChIKeyRQPNLQXHGVVKRW-UHFFFAOYSA-N
XLogP1.56
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one (CID 757193) is 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccco2)nc1N.
What is the InChIKey of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is RQPNLQXHGVVKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-2-4-8(15)14-10(11)12-9(13-14)7-5-3-6-16-7/h3,5-6H,2,4H2,1H3,(H2,11,12,13).
What are the key properties of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 220.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 757193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).