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

C15H14N4O2 — CID 757197

IUPAC1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESNc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C15H14N4O2/c16-15-17-14(12-7-4-10-21-12)18-19(15)13(20)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H2,16,17,18)
InChIKeyWGXHRMPAGZUAKK-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.39
Rot. Bonds4

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

1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (PubChem CID 757197) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
PubChem CID757197
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESNc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C15H14N4O2/c16-15-17-14(12-7-4-10-21-12)18-19(15)13(20)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H2,16,17,18)
InChIKeyWGXHRMPAGZUAKK-UHFFFAOYSA-N
XLogP2.39
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.39
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]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (CID 757197) is 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one is Nc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is WGXHRMPAGZUAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-15-17-14(12-7-4-10-21-12)18-19(15)13(20)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H2,16,17,18).
What are the key properties of 1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 282.30 g/mol, XLogP of 2.39, 4 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]-3-phenylpropan-1-one is sourced from PubChem (CID 757197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).