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

C20H14ClN4O2+ — CID 24846472

IUPAC[3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O2/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
InChIKeyNMIQMXCOQJTCDD-UHFFFAOYSA-O
MW377.81 g/mol
LogP3.27
Rot. Bonds3

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

[3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (PubChem CID 24846472) has the molecular formula C20H14ClN4O2+ and a molecular weight of 377.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
PubChem CID24846472
Molecular FormulaC20H14ClN4O2+
Molecular Weight377.81 g/mol
Exact Mass377.08
IUPAC Name[3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O2/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
InChIKeyNMIQMXCOQJTCDD-UHFFFAOYSA-O
XLogP3.27
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 53.27
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-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (CID 24846472) is [3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is O=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is NMIQMXCOQJTCDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClN4O2/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-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
[3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 377.81 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 24846472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).