3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C11H12N4O3S — CID 1203077

IUPAC3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nncn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-14-7-12-13-11(14)19-6-8-3-4-10(18-2)9(5-8)15(16)17/h3-5,7H,6H2,1-2H3
InChIKeyFZVTUDGJLOHFEJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.02
Rot. Bonds5

About 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 1203077) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID1203077
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nncn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-14-7-12-13-11(14)19-6-8-3-4-10(18-2)9(5-8)15(16)17/h3-5,7H,6H2,1-2H3
InChIKeyFZVTUDGJLOHFEJ-UHFFFAOYSA-N
XLogP2.02
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

5-[(4-methoxy-3-nitrobenzyl)thio]-1-methyl-1H-tetrazole
CID 692001
3-(4-Methoxy-3-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 799675
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(4-Methoxy-3-nitro-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 799689
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3366857
1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1H-1,2,4-triazole
CID 976163
3-[(4-butoxy-3-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2294940
1-Cyclohexyl-5-[(4-methoxy-3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 172445469
N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2385810
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2894290
3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 2194807
5-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 60620389

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 1203077) is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CSc2nncn2C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is FZVTUDGJLOHFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-14-7-12-13-11(14)19-6-8-3-4-10(18-2)9(5-8)15(16)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 280.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 1203077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).