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

C18H18N4O — CID 970657

IUPAC1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C18H18N4O/c1-2-16(23)22-18(19-13-14-9-5-3-6-10-14)20-17(21-22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,20,21)
InChIKeyUFHRQHSRIANHJQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.61
Rot. Bonds5

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

1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 970657) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
PubChem CID970657
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C18H18N4O/c1-2-16(23)22-18(19-13-14-9-5-3-6-10-14)20-17(21-22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,20,21)
InChIKeyUFHRQHSRIANHJQ-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one (CID 970657) is 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is UFHRQHSRIANHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-2-16(23)22-18(19-13-14-9-5-3-6-10-14)20-17(21-22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,20,21).
What are the key properties of 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 970657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).