1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone

C18H18N4O2 — CID 978166

IUPAC1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C18H18N4O2/c1-24-13-16(23)22-18(19-12-14-8-4-2-5-9-14)20-17(21-22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21)
InChIKeyQFVDRXOYYUEFBE-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.84
Rot. Bonds6

About 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone

1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone (PubChem CID 978166) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
PubChem CID978166
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C18H18N4O2/c1-24-13-16(23)22-18(19-12-14-8-4-2-5-9-14)20-17(21-22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21)
InChIKeyQFVDRXOYYUEFBE-UHFFFAOYSA-N
XLogP2.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.84
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-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone (CID 978166) is 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone is COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The InChIKey is QFVDRXOYYUEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-13-16(23)22-18(19-12-14-8-4-2-5-9-14)20-17(21-22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21).
What are the key properties of 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone has a molecular weight of 322.37 g/mol, XLogP of 2.84, 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-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 978166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).