2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium

C19H15IN5O2+ — CID 71403427

IUPAC2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)[NH2+]N2c2ccc(I)cc2)cc1
InChIInChI=1S/C19H14IN5O2/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27/h1-13H,(H,21,22)/p+1
InChIKeyIDRHRIHJNRTYHD-UHFFFAOYSA-O
MW472.27 g/mol
LogP3.28
Rot. Bonds4

About 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium

2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium (PubChem CID 71403427) has the molecular formula C19H15IN5O2+ and a molecular weight of 472.27 g/mol. Its IUPAC name is 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium.

Molecular Properties

Compound Name2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium
PubChem CID71403427
Molecular FormulaC19H15IN5O2+
Molecular Weight472.27 g/mol
Exact Mass472.03
IUPAC Name2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)[NH2+]N2c2ccc(I)cc2)cc1
InChIInChI=1S/C19H14IN5O2/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27/h1-13H,(H,21,22)/p+1
InChIKeyIDRHRIHJNRTYHD-UHFFFAOYSA-O
XLogP3.28
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium?
The IUPAC name of 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium (CID 71403427) is 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium.
What is the SMILES notation for 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium?
The canonical SMILES for 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)[NH2+]N2c2ccc(I)cc2)cc1.
What is the InChIKey of 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium?
The InChIKey is IDRHRIHJNRTYHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14IN5O2/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27/h1-13H,(H,21,22)/p+1.
What are the key properties of 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium?
2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium has a molecular weight of 472.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium is sourced from PubChem (CID 71403427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).