5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole

C18H16N4O5S — CID 7896444

IUPAC5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n[nH]2)cc1
InChIInChI=1S/C18H16N4O5S/c1-25-15-4-2-11(3-5-15)17-19-18(21-20-17)28-9-13-7-14(22(23)24)6-12-8-26-10-27-16(12)13/h2-7H,8-10H2,1H3,(H,19,20,21)
InChIKeyVINXUWMTWPWYOO-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.55
Rot. Bonds6

About 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole

5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 7896444) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID7896444
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n[nH]2)cc1
InChIInChI=1S/C18H16N4O5S/c1-25-15-4-2-11(3-5-15)17-19-18(21-20-17)28-9-13-7-14(22(23)24)6-12-8-26-10-27-16(12)13/h2-7H,8-10H2,1H3,(H,19,20,21)
InChIKeyVINXUWMTWPWYOO-UHFFFAOYSA-N
XLogP3.55
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 2522706
2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18776182
4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2445188
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
CID 5168362
1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
CID 5110095
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
5-(4-methoxyphenyl)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1H-1,2,4-triazole
CID 8986062
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole (CID 7896444) is 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(-c2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n[nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is VINXUWMTWPWYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-25-15-4-2-11(3-5-15)17-19-18(21-20-17)28-9-13-7-14(22(23)24)6-12-8-26-10-27-16(12)13/h2-7H,8-10H2,1H3,(H,19,20,21).
What are the key properties of 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 400.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 7896444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).