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

C20H14ClN4O3+ — CID 24846462

IUPAC[3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2cccc(O)c2)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O3/c21-14-8-10-15(11-9-14)24-22-19(13-4-3-5-16(26)12-13)23-25(24)20(28)17-6-1-2-7-18(17)27/h1-12H,(H-,26,27,28)/p+1
InChIKeyASMXXPFKQDKBDF-UHFFFAOYSA-O
MW393.81 g/mol
LogP2.97
Rot. Bonds3

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

[3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (PubChem CID 24846462) has the molecular formula C20H14ClN4O3+ and a molecular weight of 393.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
PubChem CID24846462
Molecular FormulaC20H14ClN4O3+
Molecular Weight393.81 g/mol
Exact Mass393.07
IUPAC Name[3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)n1nc(-c2cccc(O)c2)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O3/c21-14-8-10-15(11-9-14)24-22-19(13-4-3-5-16(26)12-13)23-25(24)20(28)17-6-1-2-7-18(17)27/h1-12H,(H-,26,27,28)/p+1
InChIKeyASMXXPFKQDKBDF-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-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (CID 24846462) is [3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is O=C(c1ccccc1O)n1nc(-c2cccc(O)c2)n[n+]1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is ASMXXPFKQDKBDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClN4O3/c21-14-8-10-15(11-9-14)24-22-19(13-4-3-5-16(26)12-13)23-25(24)20(28)17-6-1-2-7-18(17)27/h1-12H,(H-,26,27,28)/p+1.
What are the key properties of [3-(4-chlorophenyl)-5-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
[3-(4-chlorophenyl)-5-(3-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-(3-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 24846462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).