(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one

C19H17N3O2 — CID 46198197

IUPAC(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(-n2nnc(C(=O)/C=C/c3ccccc3)c2C)cc1
InChIInChI=1S/C19H17N3O2/c1-14-19(18(23)13-8-15-6-4-3-5-7-15)20-21-22(14)16-9-11-17(24-2)12-10-16/h3-13H,1-2H3/b13-8+
InChIKeyOCIRYEUFXCMQQN-MDWZMJQESA-N
MW319.36 g/mol
LogP3.48
Rot. Bonds5

About (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one

(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 46198197) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
PubChem CID46198197
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(-n2nnc(C(=O)/C=C/c3ccccc3)c2C)cc1
InChIInChI=1S/C19H17N3O2/c1-14-19(18(23)13-8-15-6-4-3-5-7-15)20-21-22(14)16-9-11-17(24-2)12-10-16/h3-13H,1-2H3/b13-8+
InChIKeyOCIRYEUFXCMQQN-MDWZMJQESA-N
XLogP3.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051728
(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051727
1-(4-methoxyphenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16649276
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 49311840
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198191
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585435
N-(2-amino-2-methylpropyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 119626658
(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
1-(4-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 112821981

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one (CID 46198197) is (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one is COc1ccc(-n2nnc(C(=O)/C=C/c3ccccc3)c2C)cc1.
What is the InChIKey of (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is OCIRYEUFXCMQQN-MDWZMJQESA-N. The full InChI is InChI=1S/C19H17N3O2/c1-14-19(18(23)13-8-15-6-4-3-5-7-15)20-21-22(14)16-9-11-17(24-2)12-10-16/h3-13H,1-2H3/b13-8+.
What are the key properties of (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 319.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 46198197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).