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

C16H14N4O3S — CID 36982687

IUPAC5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-14-8-4-12(5-9-14)15-17-16(19-18-15)24-10-11-2-6-13(7-3-11)20(21)22/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyUNDCHZVMFUDMSQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.68
Rot. Bonds6

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

5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 36982687) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID36982687
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-14-8-4-12(5-9-14)15-17-16(19-18-15)24-10-11-2-6-13(7-3-11)20(21)22/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyUNDCHZVMFUDMSQ-UHFFFAOYSA-N
XLogP3.68
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.68
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'}

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Related Compounds

4-(4-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
4-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
N-(2,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7901364
3-(3,5-Dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 155541462
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
4-(4-Methoxy-phenyl)-3-(4-nitro-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
CID 1416733
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24981249
5-(3-Methoxy-phenyl)-3-(3-nitro-benzyl)-1H-[1,2,4]triazole
CID 44379908
4-Benzyl-3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 155538228
3-[(3,5-Dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
CID 155554304
4-(4-Ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2043942

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 36982687) is 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is UNDCHZVMFUDMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-14-8-4-12(5-9-14)15-17-16(19-18-15)24-10-11-2-6-13(7-3-11)20(21)22/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 342.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 36982687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).