3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole

C19H14IN5O2 — CID 54452353

IUPAC3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(N2N(c3ccccc3)C=NN2c2ccc(I)cc2)cc1
InChIInChI=1S/C19H14IN5O2/c20-15-6-8-17(9-7-15)23-21-14-22(16-4-2-1-3-5-16)24(23)18-10-12-19(13-11-18)25(26)27/h1-14H
InChIKeyWVURIKJHHCRZTJ-UHFFFAOYSA-N
MW471.26 g/mol
LogP4.81
Rot. Bonds4

About 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole

3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole (PubChem CID 54452353) has the molecular formula C19H14IN5O2 and a molecular weight of 471.26 g/mol. Its IUPAC name is 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole.

Molecular Properties

Compound Name3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole
PubChem CID54452353
Molecular FormulaC19H14IN5O2
Molecular Weight471.26 g/mol
Exact Mass471.02
IUPAC Name3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(N2N(c3ccccc3)C=NN2c2ccc(I)cc2)cc1
InChIInChI=1S/C19H14IN5O2/c20-15-6-8-17(9-7-15)23-21-14-22(16-4-2-1-3-5-16)24(23)18-10-12-19(13-11-18)25(26)27/h1-14H
InChIKeyWVURIKJHHCRZTJ-UHFFFAOYSA-N
XLogP4.81
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium
CID 71403427
3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-1H-tetrazole
CID 135518352
2-(4-iodophenyl)-5-(4-nitrophenyl)-1-phenyltetrazol-1-ium
CID 91582307
sodium 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
CID 23698811
2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazole;hydrochloride
CID 171375760
5-iodo-2-(4-nitrophenyl)benzotriazole
CID 24756732
calcium nitrobenzene
CID 67916702
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
benzene;iron;nitrobenzene
CID 174446919
arsane;nitrobenzene
CID 174282180
3-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
CID 177254344

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole?
The IUPAC name of 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole (CID 54452353) is 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole.
What is the SMILES notation for 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole?
The canonical SMILES for 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole is O=[N+]([O-])c1ccc(N2N(c3ccccc3)C=NN2c2ccc(I)cc2)cc1.
What is the InChIKey of 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole?
The InChIKey is WVURIKJHHCRZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN5O2/c20-15-6-8-17(9-7-15)23-21-14-22(16-4-2-1-3-5-16)24(23)18-10-12-19(13-11-18)25(26)27/h1-14H.
What are the key properties of 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole?
3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole has a molecular weight of 471.26 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-2-(4-nitrophenyl)-1-phenyltetrazole is sourced from PubChem (CID 54452353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).