(E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one

C19H17N3O — CID 46198086

IUPAC(E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-n2nnc(C(=O)/C=C/c3ccccc3)c2C)cc1
InChIInChI=1S/C19H17N3O/c1-14-8-11-17(12-9-14)22-15(2)19(20-21-22)18(23)13-10-16-6-4-3-5-7-16/h3-13H,1-2H3/b13-10+
InChIKeyUMPYCLIUCWJMTB-JLHYYAGUSA-N
MW303.37 g/mol
LogP3.78
Rot. Bonds4

About (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one

(E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 46198086) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one
PubChem CID46198086
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name(E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-n2nnc(C(=O)/C=C/c3ccccc3)c2C)cc1
InChIInChI=1S/C19H17N3O/c1-14-8-11-17(12-9-14)22-15(2)19(20-21-22)18(23)13-10-16-6-4-3-5-7-16/h3-13H,1-2H3/b13-10+
InChIKeyUMPYCLIUCWJMTB-JLHYYAGUSA-N
XLogP3.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.78
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-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one (CID 46198086) is (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one is Cc1ccc(-n2nnc(C(=O)/C=C/c3ccccc3)c2C)cc1.
What is the InChIKey of (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is UMPYCLIUCWJMTB-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H17N3O/c1-14-8-11-17(12-9-14)22-15(2)19(20-21-22)18(23)13-10-16-6-4-3-5-7-16/h3-13H,1-2H3/b13-10+.
What are the key properties of (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one?
(E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 303.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 46198086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).