4-butyl-1-(4-nitrophenyl)triazole

C12H14N4O2 — CID 122455319

IUPAC4-butyl-1-(4-nitrophenyl)triazole
SMILESCCCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H14N4O2/c1-2-3-4-10-9-15(14-13-10)11-5-7-12(8-6-11)16(17)18/h5-9H,2-4H2,1H3
InChIKeyQQBMEDGEFCOTCX-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.52
Rot. Bonds5

About 4-butyl-1-(4-nitrophenyl)triazole

4-butyl-1-(4-nitrophenyl)triazole (PubChem CID 122455319) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-butyl-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(4-nitrophenyl)triazole
PubChem CID122455319
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-butyl-1-(4-nitrophenyl)triazole
SMILESCCCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H14N4O2/c1-2-3-4-10-9-15(14-13-10)11-5-7-12(8-6-11)16(17)18/h5-9H,2-4H2,1H3
InChIKeyQQBMEDGEFCOTCX-UHFFFAOYSA-N
XLogP2.52
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butyl-1-(4-nitrophenyl)triazole 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

3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
4-butyl-1-phenyltriazole
CID 25191665
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
4-(4-pentyltriazol-1-yl)phenol
CID 122501204
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole
CID 164907754
4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
1-(4-butylphenyl)-4-(chloromethyl)triazole
CID 55066853
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
CID 72736019
4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
CID 113374553

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(4-nitrophenyl)triazole?
The IUPAC name of 4-butyl-1-(4-nitrophenyl)triazole (CID 122455319) is 4-butyl-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 4-butyl-1-(4-nitrophenyl)triazole?
The canonical SMILES for 4-butyl-1-(4-nitrophenyl)triazole is CCCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 4-butyl-1-(4-nitrophenyl)triazole?
The InChIKey is QQBMEDGEFCOTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-3-4-10-9-15(14-13-10)11-5-7-12(8-6-11)16(17)18/h5-9H,2-4H2,1H3.
What are the key properties of 4-butyl-1-(4-nitrophenyl)triazole?
4-butyl-1-(4-nitrophenyl)triazole has a molecular weight of 246.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 122455319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).