5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C13H16N4O2S — CID 2979457

IUPAC5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCCCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C13H16N4O2S/c1-2-3-4-12-14-13(16-15-12)20-9-10-5-7-11(8-6-10)17(18)19/h5-8H,2-4,9H2,1H3,(H,14,15,16)
InChIKeyCZGDJDCQJLWJBZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.35
Rot. Bonds7

About 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 2979457) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID2979457
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCCCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C13H16N4O2S/c1-2-3-4-12-14-13(16-15-12)20-9-10-5-7-11(8-6-10)17(18)19/h5-8H,2-4,9H2,1H3,(H,14,15,16)
InChIKeyCZGDJDCQJLWJBZ-UHFFFAOYSA-N
XLogP3.35
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 2979457) is 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is CCCCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is CZGDJDCQJLWJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-3-4-12-14-13(16-15-12)20-9-10-5-7-11(8-6-10)17(18)19/h5-8H,2-4,9H2,1H3,(H,14,15,16).
What are the key properties of 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 292.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2979457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).