4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H14N4OS — CID 6869952

IUPAC4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)cc1
InChIInChI=1S/C15H14N4OS/c1-10-3-6-12(7-4-10)14-17-18-15(21)19(14)16-9-13-8-5-11(2)20-13/h3-9H,1-2H3,(H,18,21)/b16-9+
InChIKeyNWRCGGPGEWHCSF-CXUHLZMHSA-N
MW298.37 g/mol
LogP3.70
Rot. Bonds3

About 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6869952) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6869952
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)cc1
InChIInChI=1S/C15H14N4OS/c1-10-3-6-12(7-4-10)14-17-18-15(21)19(14)16-9-13-8-5-11(2)20-13/h3-9H,1-2H3,(H,18,21)/b16-9+
InChIKeyNWRCGGPGEWHCSF-CXUHLZMHSA-N
XLogP3.70
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6869952) is 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)cc1.
What is the InChIKey of 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NWRCGGPGEWHCSF-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-3-6-12(7-4-10)14-17-18-15(21)19(14)16-9-13-8-5-11(2)20-13/h3-9H,1-2H3,(H,18,21)/b16-9+.
What are the key properties of 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 298.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6869952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).