2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole

C17H17N5O2 — CID 8642868

IUPAC2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
SMILESCC(C)c1ccc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H17N5O2/c1-12(2)14-5-7-15(8-6-14)17-18-20-21(19-17)11-13-3-9-16(10-4-13)22(23)24/h3-10,12H,11H2,1-2H3
InChIKeyBHCXPVZDXVUWGU-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.42
Rot. Bonds5

About 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole

2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole (PubChem CID 8642868) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
PubChem CID8642868
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
SMILESCC(C)c1ccc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H17N5O2/c1-12(2)14-5-7-15(8-6-14)17-18-20-21(19-17)11-13-3-9-16(10-4-13)22(23)24/h3-10,12H,11H2,1-2H3
InChIKeyBHCXPVZDXVUWGU-UHFFFAOYSA-N
XLogP3.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.42
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'}

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Related Compounds

2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
N-(2-methoxy-5-nitrophenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490095
5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90033907
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
5-[1-(3,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90030130
2-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7465665
S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
CID 54753420
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
CID 4713492
5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90029820
2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1129870
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 26040153

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole (CID 8642868) is 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole is CC(C)c1ccc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole?
The InChIKey is BHCXPVZDXVUWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12(2)14-5-7-15(8-6-14)17-18-20-21(19-17)11-13-3-9-16(10-4-13)22(23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole?
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole has a molecular weight of 323.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole is sourced from PubChem (CID 8642868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).