1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole

C16H12N6O2 — CID 71813569

IUPAC1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnnc2C2N=C2c2ccccc2)cc1
InChIInChI=1S/C16H12N6O2/c23-22(24)13-8-6-11(7-9-13)10-21-16(18-19-20-21)15-14(17-15)12-4-2-1-3-5-12/h1-9,15H,10H2
InChIKeyIRTYWCBNGOVALZ-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.17
Rot. Bonds5

About 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole

1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole (PubChem CID 71813569) has the molecular formula C16H12N6O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
PubChem CID71813569
Molecular FormulaC16H12N6O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnnc2C2N=C2c2ccccc2)cc1
InChIInChI=1S/C16H12N6O2/c23-22(24)13-8-6-11(7-9-13)10-21-16(18-19-20-21)15-14(17-15)12-4-2-1-3-5-12/h1-9,15H,10H2
InChIKeyIRTYWCBNGOVALZ-UHFFFAOYSA-N
XLogP2.17
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
CID 154719238
3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
CID 7453956
ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
CID 102502252
1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 94943673
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
CID 82204141
5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole
CID 122191484
1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine
CID 12745225
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
CID 82204142

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole (CID 71813569) is 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole is O=[N+]([O-])c1ccc(Cn2nnnc2C2N=C2c2ccccc2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole?
The InChIKey is IRTYWCBNGOVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2/c23-22(24)13-8-6-11(7-9-13)10-21-16(18-19-20-21)15-14(17-15)12-4-2-1-3-5-12/h1-9,15H,10H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole?
1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole has a molecular weight of 320.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole is sourced from PubChem (CID 71813569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).