4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C11H10N6OS — CID 6890193

IUPAC4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)n[nH]1
InChIInChI=1S/C11H10N6OS/c1-7-5-9(14-13-7)10-15-16-11(19)17(10)12-6-8-3-2-4-18-8/h2-6H,1H3,(H,13,14)(H,16,19)/b12-6+
InChIKeyFTQZEEUTJZZQNF-WUXMJOGZSA-N
MW274.31 g/mol
LogP2.11
Rot. Bonds3

About 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6890193) has the molecular formula C11H10N6OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6890193
Molecular FormulaC11H10N6OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)n[nH]1
InChIInChI=1S/C11H10N6OS/c1-7-5-9(14-13-7)10-15-16-11(19)17(10)12-6-8-3-2-4-18-8/h2-6H,1H3,(H,13,14)(H,16,19)/b12-6+
InChIKeyFTQZEEUTJZZQNF-WUXMJOGZSA-N
XLogP2.11
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
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)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6890193) is 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)n[nH]1.
What is the InChIKey of 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FTQZEEUTJZZQNF-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H10N6OS/c1-7-5-9(14-13-7)10-15-16-11(19)17(10)12-6-8-3-2-4-18-8/h2-6H,1H3,(H,13,14)(H,16,19)/b12-6+.
What are the key properties of 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 274.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-furan-2-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6890193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).