4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione

C11H12N4O3S — CID 104783582

IUPAC4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc([N+](=O)[O-])cc2OC)n[nH]c1=S
InChIInChI=1S/C11H12N4O3S/c1-3-14-10(12-13-11(14)19)8-5-4-7(15(16)17)6-9(8)18-2/h4-6H,3H2,1-2H3,(H,13,19)
InChIKeyVQDBUUSIIBBCQQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.54
Rot. Bonds4

About 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 104783582) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID104783582
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc([N+](=O)[O-])cc2OC)n[nH]c1=S
InChIInChI=1S/C11H12N4O3S/c1-3-14-10(12-13-11(14)19)8-5-4-7(15(16)17)6-9(8)18-2/h4-6H,3H2,1-2H3,(H,13,19)
InChIKeyVQDBUUSIIBBCQQ-UHFFFAOYSA-N
XLogP2.54
TPSA85.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 104783582) is 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc([N+](=O)[O-])cc2OC)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VQDBUUSIIBBCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-3-14-10(12-13-11(14)19)8-5-4-7(15(16)17)6-9(8)18-2/h4-6H,3H2,1-2H3,(H,13,19).
What are the key properties of 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 280.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104783582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).