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

C15H14N4O2S — CID 6858355

IUPAC4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)o1
InChIInChI=1S/C15H14N4O2S/c1-11-7-8-13(21-11)9-16-19-14(17-18-15(19)22)10-20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,22)/b16-9+
InChIKeySVPVTWOUABFZRC-CXUHLZMHSA-N
MW314.37 g/mol
LogP3.30
Rot. Bonds5

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

4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6858355) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6858355
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)o1
InChIInChI=1S/C15H14N4O2S/c1-11-7-8-13(21-11)9-16-19-14(17-18-15(19)22)10-20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,22)/b16-9+
InChIKeySVPVTWOUABFZRC-CXUHLZMHSA-N
XLogP3.30
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6858355) is 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)o1.
What is the InChIKey of 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SVPVTWOUABFZRC-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-11-7-8-13(21-11)9-16-19-14(17-18-15(19)22)10-20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,22)/b16-9+.
What are the key properties of 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 314.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).