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

C11H12N4O2S — CID 735678

IUPAC5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C11H12N4O2S/c1-2-10-12-11(14-13-10)18-7-8-3-5-9(6-4-8)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyRIVJZEGOHLOXGY-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.57
Rot. Bonds5

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

5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 735678) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID735678
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C11H12N4O2S/c1-2-10-12-11(14-13-10)18-7-8-3-5-9(6-4-8)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyRIVJZEGOHLOXGY-UHFFFAOYSA-N
XLogP2.57
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 735678) is 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is RIVJZEGOHLOXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-10-12-11(14-13-10)18-7-8-3-5-9(6-4-8)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14).
What are the key properties of 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 264.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 735678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).