[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone

C20H14BrN4O2+ — CID 24846464

IUPAC[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4O2/c21-15-10-12-16(13-11-15)24-22-19(14-6-2-1-3-7-14)23-25(24)20(27)17-8-4-5-9-18(17)26/h1-13H/p+1
InChIKeyJMGQPSYQJJTSGX-UHFFFAOYSA-O
MW422.26 g/mol
LogP3.38
Rot. Bonds3

About [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone

[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (PubChem CID 24846464) has the molecular formula C20H14BrN4O2+ and a molecular weight of 422.26 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
PubChem CID24846464
Molecular FormulaC20H14BrN4O2+
Molecular Weight422.26 g/mol
Exact Mass421.03
IUPAC Name[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4O2/c21-15-10-12-16(13-11-15)24-22-19(14-6-2-1-3-7-14)23-25(24)20(27)17-8-4-5-9-18(17)26/h1-13H/p+1
InChIKeyJMGQPSYQJJTSGX-UHFFFAOYSA-O
XLogP3.38
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (CID 24846464) is [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is O=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is JMGQPSYQJJTSGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13BrN4O2/c21-15-10-12-16(13-11-15)24-22-19(14-6-2-1-3-7-14)23-25(24)20(27)17-8-4-5-9-18(17)26/h1-13H/p+1.
What are the key properties of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 422.26 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 24846464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).