2-butyl-5-(4-nitrophenyl)tetrazole

C11H13N5O2 — CID 122455237

IUPAC2-butyl-5-(4-nitrophenyl)tetrazole
SMILESCCCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H13N5O2/c1-2-3-8-15-13-11(12-14-15)9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3
InChIKeyLJKZDHYYYAZWST-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.05
Rot. Bonds5

About 2-butyl-5-(4-nitrophenyl)tetrazole

2-butyl-5-(4-nitrophenyl)tetrazole (PubChem CID 122455237) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-butyl-5-(4-nitrophenyl)tetrazole.

Molecular Properties

Compound Name2-butyl-5-(4-nitrophenyl)tetrazole
PubChem CID122455237
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-butyl-5-(4-nitrophenyl)tetrazole
SMILESCCCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H13N5O2/c1-2-3-8-15-13-11(12-14-15)9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3
InChIKeyLJKZDHYYYAZWST-UHFFFAOYSA-N
XLogP2.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.05
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'}

Analyze 2-butyl-5-(4-nitrophenyl)tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one
CID 3859599
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
CID 4713492
4-(2-propyltetrazol-5-yl)benzaldehyde
CID 146422651
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195
N-(2,3-dimethylphenyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 1129858
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
5-(4-nitrophenyl)-2-trityltetrazole
CID 12035042
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
N'-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 30834317

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-nitrophenyl)tetrazole?
The IUPAC name of 2-butyl-5-(4-nitrophenyl)tetrazole (CID 122455237) is 2-butyl-5-(4-nitrophenyl)tetrazole.
What is the SMILES notation for 2-butyl-5-(4-nitrophenyl)tetrazole?
The canonical SMILES for 2-butyl-5-(4-nitrophenyl)tetrazole is CCCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-butyl-5-(4-nitrophenyl)tetrazole?
The InChIKey is LJKZDHYYYAZWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-3-8-15-13-11(12-14-15)9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butyl-5-(4-nitrophenyl)tetrazole?
2-butyl-5-(4-nitrophenyl)tetrazole has a molecular weight of 247.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-nitrophenyl)tetrazole is sourced from PubChem (CID 122455237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).