1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone

C21H18N4O2 — CID 4038040

IUPAC1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(-c2ccco2)nc1NCc1ccccc1
InChIInChI=1S/C21H18N4O2/c26-19(14-16-8-3-1-4-9-16)25-21(22-15-17-10-5-2-6-11-17)23-20(24-25)18-12-7-13-27-18/h1-13H,14-15H2,(H,22,23,24)
InChIKeyZWPFBNNFMYRPEV-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.03
Rot. Bonds6

About 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone

1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 4038040) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID4038040
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(-c2ccco2)nc1NCc1ccccc1
InChIInChI=1S/C21H18N4O2/c26-19(14-16-8-3-1-4-9-16)25-21(22-15-17-10-5-2-6-11-17)23-20(24-25)18-12-7-13-27-18/h1-13H,14-15H2,(H,22,23,24)
InChIKeyZWPFBNNFMYRPEV-UHFFFAOYSA-N
XLogP4.03
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone (CID 4038040) is 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)n1nc(-c2ccco2)nc1NCc1ccccc1.
What is the InChIKey of 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is ZWPFBNNFMYRPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-19(14-16-8-3-1-4-9-16)25-21(22-15-17-10-5-2-6-11-17)23-20(24-25)18-12-7-13-27-18/h1-13H,14-15H2,(H,22,23,24).
What are the key properties of 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 358.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 4038040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).