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

C15H12N4O3S — CID 16961606

IUPAC4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nnc1-c1ccccc1
InChIInChI=1S/C15H12N4O3S/c1-18-14(11-5-3-2-4-6-11)16-17-15(18)23-10-9-12-7-8-13(22-12)19(20)21/h2-10H,1H3/b10-9+
InChIKeyORTLBPWKGPNVGM-MDZDMXLPSA-N
MW328.35 g/mol
LogP3.75
Rot. Bonds5

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

4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole (PubChem CID 16961606) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
PubChem CID16961606
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nnc1-c1ccccc1
InChIInChI=1S/C15H12N4O3S/c1-18-14(11-5-3-2-4-6-11)16-17-15(18)23-10-9-12-7-8-13(22-12)19(20)21/h2-10H,1H3/b10-9+
InChIKeyORTLBPWKGPNVGM-MDZDMXLPSA-N
XLogP3.75
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.75
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-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole (CID 16961606) is 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole is Cn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nnc1-c1ccccc1.
What is the InChIKey of 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The InChIKey is ORTLBPWKGPNVGM-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-18-14(11-5-3-2-4-6-11)16-17-15(18)23-10-9-12-7-8-13(22-12)19(20)21/h2-10H,1H3/b10-9+.
What are the key properties of 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole?
4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole has a molecular weight of 328.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 16961606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).