(E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one

C16H11BrN4O — CID 155521677

IUPAC(E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)n1nnnc1-c1ccccc1
InChIInChI=1S/C16H11BrN4O/c17-14-9-6-12(7-10-14)8-11-15(22)21-16(18-19-20-21)13-4-2-1-3-5-13/h1-11H/b11-8+
InChIKeyMGDXZAKOHXQMQH-DHZHZOJOSA-N
MW355.20 g/mol
LogP3.46
Rot. Bonds3

About (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one (PubChem CID 155521677) has the molecular formula C16H11BrN4O and a molecular weight of 355.20 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one
PubChem CID155521677
Molecular FormulaC16H11BrN4O
Molecular Weight355.20 g/mol
Exact Mass354.01
IUPAC Name(E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)n1nnnc1-c1ccccc1
InChIInChI=1S/C16H11BrN4O/c17-14-9-6-12(7-10-14)8-11-15(22)21-16(18-19-20-21)13-4-2-1-3-5-13/h1-11H/b11-8+
InChIKeyMGDXZAKOHXQMQH-DHZHZOJOSA-N
XLogP3.46
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one (CID 155521677) is (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)n1nnnc1-c1ccccc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one?
The InChIKey is MGDXZAKOHXQMQH-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H11BrN4O/c17-14-9-6-12(7-10-14)8-11-15(22)21-16(18-19-20-21)13-4-2-1-3-5-13/h1-11H/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one has a molecular weight of 355.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(5-phenyltetrazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 155521677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).