(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one

C19H17N3O — CID 57498436

IUPAC(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C19H17N3O/c1-15-19(18(23)13-12-16-8-4-2-5-9-16)20-21-22(15)14-17-10-6-3-7-11-17/h2-13H,14H2,1H3/b13-12+
InChIKeyGGKFHAVNHAYFLX-OUKQBFOZSA-N
MW303.37 g/mol
LogP3.53
Rot. Bonds5

About (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one

(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one (PubChem CID 57498436) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one
PubChem CID57498436
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C19H17N3O/c1-15-19(18(23)13-12-16-8-4-2-5-9-16)20-21-22(15)14-17-10-6-3-7-11-17/h2-13H,14H2,1H3/b13-12+
InChIKeyGGKFHAVNHAYFLX-OUKQBFOZSA-N
XLogP3.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one (CID 57498436) is (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one?
The InChIKey is GGKFHAVNHAYFLX-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H17N3O/c1-15-19(18(23)13-12-16-8-4-2-5-9-16)20-21-22(15)14-17-10-6-3-7-11-17/h2-13H,14H2,1H3/b13-12+.
What are the key properties of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one?
(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one has a molecular weight of 303.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 57498436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).