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

C20H14ClN4O3+ — CID 135906629

IUPAC[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O3/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27/h1-12H,(H-,22,23,26,27,28)/p+1
InChIKeyAOZCJBQLBHFGLG-UHFFFAOYSA-O
MW393.81 g/mol
LogP2.97
Rot. Bonds3

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

[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (PubChem CID 135906629) has the molecular formula C20H14ClN4O3+ and a molecular weight of 393.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
PubChem CID135906629
Molecular FormulaC20H14ClN4O3+
Molecular Weight393.81 g/mol
Exact Mass393.07
IUPAC Name[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O3/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27/h1-12H,(H-,22,23,26,27,28)/p+1
InChIKeyAOZCJBQLBHFGLG-UHFFFAOYSA-O
XLogP2.97
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (CID 135906629) is [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is O=C(c1ccccc1O)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is AOZCJBQLBHFGLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClN4O3/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27/h1-12H,(H-,22,23,26,27,28)/p+1.
What are the key properties of [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 393.81 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 135906629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).