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

C13H12N6OS — CID 6891152

IUPAC4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)n[nH]1
InChIInChI=1S/C13H12N6OS/c1-9-8-11(16-15-9)12-17-18-13(21)19(12)14-6-2-4-10-5-3-7-20-10/h2-8H,1H3,(H,15,16)(H,18,21)/b4-2+,14-6+
InChIKeyXMUNOEDGXUCLNR-FMDPHQNASA-N
MW300.35 g/mol
LogP2.78
Rot. Bonds4

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

4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891152) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891152
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)n[nH]1
InChIInChI=1S/C13H12N6OS/c1-9-8-11(16-15-9)12-17-18-13(21)19(12)14-6-2-4-10-5-3-7-20-10/h2-8H,1H3,(H,15,16)(H,18,21)/b4-2+,14-6+
InChIKeyXMUNOEDGXUCLNR-FMDPHQNASA-N
XLogP2.78
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.78
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)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6891152) is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)n[nH]1.
What is the InChIKey of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XMUNOEDGXUCLNR-FMDPHQNASA-N. The full InChI is InChI=1S/C13H12N6OS/c1-9-8-11(16-15-9)12-17-18-13(21)19(12)14-6-2-4-10-5-3-7-20-10/h2-8H,1H3,(H,15,16)(H,18,21)/b4-2+,14-6+.
What are the key properties of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 300.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).