4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole

C16H14N4O3S — CID 16963076

IUPAC4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2S/C=C/c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C16H14N4O3S/c1-11-3-5-14(12(2)9-11)19-10-17-18-16(19)24-8-7-13-4-6-15(23-13)20(21)22/h3-10H,1-2H3/b8-7+
InChIKeyVMSNUQIIJZJSKS-BQYQJAHWSA-N
MW342.38 g/mol
LogP4.15
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole (PubChem CID 16963076) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
PubChem CID16963076
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2S/C=C/c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C16H14N4O3S/c1-11-3-5-14(12(2)9-11)19-10-17-18-16(19)24-8-7-13-4-6-15(23-13)20(21)22/h3-10H,1-2H3/b8-7+
InChIKeyVMSNUQIIJZJSKS-BQYQJAHWSA-N
XLogP4.15
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole (CID 16963076) is 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole is Cc1ccc(-n2cnnc2S/C=C/c2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The InChIKey is VMSNUQIIJZJSKS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-11-3-5-14(12(2)9-11)19-10-17-18-16(19)24-8-7-13-4-6-15(23-13)20(21)22/h3-10H,1-2H3/b8-7+.
What are the key properties of 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole has a molecular weight of 342.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 16963076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).