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

C21H21N3O2 — CID 42729455

IUPAC(E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
SMILESCCCOc1nc(-c2ccc(C)cc2)n(C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-3-15-26-21-22-20(18-12-9-16(2)10-13-18)24(23-21)19(25)14-11-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3/b14-11+
InChIKeyZNTBHGIJASHNHL-SDNWHVSQSA-N
MW347.42 g/mol
LogP4.40
Rot. Bonds6

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

(E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42729455) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
PubChem CID42729455
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
SMILESCCCOc1nc(-c2ccc(C)cc2)n(C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-3-15-26-21-22-20(18-12-9-16(2)10-13-18)24(23-21)19(25)14-11-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3/b14-11+
InChIKeyZNTBHGIJASHNHL-SDNWHVSQSA-N
XLogP4.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.40
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

1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42729942
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
CID 67689549
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42729927
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
CID 3419719
[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 42730436
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one (CID 42729455) is (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one is CCCOc1nc(-c2ccc(C)cc2)n(C(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ZNTBHGIJASHNHL-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-15-26-21-22-20(18-12-9-16(2)10-13-18)24(23-21)19(25)14-11-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3/b14-11+.
What are the key properties of (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 347.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42729455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).