5-(4-nitrophenyl)-2-trityltetrazole

C26H19N5O2 — CID 12035042

IUPAC5-(4-nitrophenyl)-2-trityltetrazole
SMILESO=[N+]([O-])c1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C26H19N5O2/c32-30(33)24-18-16-20(17-19-24)25-27-29-31(28-25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H
InChIKeyKRIBQUABJPTOKS-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.09
Rot. Bonds6

About 5-(4-nitrophenyl)-2-trityltetrazole

5-(4-nitrophenyl)-2-trityltetrazole (PubChem CID 12035042) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-trityltetrazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-trityltetrazole
PubChem CID12035042
Molecular FormulaC26H19N5O2
Molecular Weight433.47 g/mol
Exact Mass433.15
IUPAC Name5-(4-nitrophenyl)-2-trityltetrazole
SMILESO=[N+]([O-])c1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C26H19N5O2/c32-30(33)24-18-16-20(17-19-24)25-27-29-31(28-25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H
InChIKeyKRIBQUABJPTOKS-UHFFFAOYSA-N
XLogP5.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine
CID 170434103
(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid
CID 59894530
2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile
CID 139686025
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
CID 4713492
3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
CID 141475132
5-(5-methyl-2-phenylphenyl)-2-trityltetrazole
CID 67300435
2-trityltetrazol-5-amine
CID 151368620
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol
CID 70353435
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-2-trityltetrazole?
The IUPAC name of 5-(4-nitrophenyl)-2-trityltetrazole (CID 12035042) is 5-(4-nitrophenyl)-2-trityltetrazole.
What is the SMILES notation for 5-(4-nitrophenyl)-2-trityltetrazole?
The canonical SMILES for 5-(4-nitrophenyl)-2-trityltetrazole is O=[N+]([O-])c1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-2-trityltetrazole?
The InChIKey is KRIBQUABJPTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2/c32-30(33)24-18-16-20(17-19-24)25-27-29-31(28-25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H.
What are the key properties of 5-(4-nitrophenyl)-2-trityltetrazole?
5-(4-nitrophenyl)-2-trityltetrazole has a molecular weight of 433.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-trityltetrazole is sourced from PubChem (CID 12035042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).