(E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C16H13N3O2 — CID 5341545

IUPAC(E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H13N3O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)19-15-5-3-2-4-14(15)17-18-19/h2-11H,1H3/b11-8+
InChIKeyOSPKEQPSKBCWJN-DHZHZOJOSA-N
MW279.30 g/mol
LogP2.79
Rot. Bonds3

About (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 5341545) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID5341545
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name(E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H13N3O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)19-15-5-3-2-4-14(15)17-18-19/h2-11H,1H3/b11-8+
InChIKeyOSPKEQPSKBCWJN-DHZHZOJOSA-N
XLogP2.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.79
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-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-methoxybenzylidene)propanohydrazide
CID 9557770
1H-benzotriazol-1-yl(3,5-dimethoxyphenyl)methanone
CID 743712
Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone
CID 743706
4-(4-Acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one
CID 2087132
(E)-2-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 6475811
1-Benzotriazol-1-yl-3-(4-octylphenoxy)propan-2-one
CID 46230537
1-(2-methoxybenzoyl)-1H-1,2,3-benzotriazole
CID 898930
1-[(4-Methoxyphenyl)methyl]benzotriazole
CID 3786348
2-Benzotriazolyl-1-(4-methoxyphenyl)ethan-1-one
CID 3812150
(E)-2-(benzotriazol-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 6474809
1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazole
CID 833492

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 5341545) is (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OSPKEQPSKBCWJN-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)19-15-5-3-2-4-14(15)17-18-19/h2-11H,1H3/b11-8+.
What are the key properties of (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 279.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzotriazol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5341545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).