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

C9H10N4O2 — CID 757189

IUPAC1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccco2)nc1N
InChIInChI=1S/C9H10N4O2/c1-2-7(14)13-9(10)11-8(12-13)6-4-3-5-15-6/h3-5H,2H2,1H3,(H2,10,11,12)
InChIKeySSIKEWYCCRNSDY-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.17
Rot. Bonds2

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

1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 757189) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID757189
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccco2)nc1N
InChIInChI=1S/C9H10N4O2/c1-2-7(14)13-9(10)11-8(12-13)6-4-3-5-15-6/h3-5H,2H2,1H3,(H2,10,11,12)
InChIKeySSIKEWYCCRNSDY-UHFFFAOYSA-N
XLogP1.17
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.17
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]propan-1-one?
The IUPAC name of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one (CID 757189) is 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccco2)nc1N.
What is the InChIKey of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is SSIKEWYCCRNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-7(14)13-9(10)11-8(12-13)6-4-3-5-15-6/h3-5H,2H2,1H3,(H2,10,11,12).
What are the key properties of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one?
1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 206.21 g/mol, XLogP of 1.17, 2 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]propan-1-one is sourced from PubChem (CID 757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).