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

C14H14N6OS — CID 6891139

IUPAC4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccco1
InChIInChI=1S/C14H14N6OS/c1-9(6-11-4-3-5-21-11)8-15-20-13(18-19-14(20)22)12-7-10(2)16-17-12/h3-8H,1-2H3,(H,16,17)(H,19,22)/b9-6+,15-8+
InChIKeyOLWVXNRQNKWEPT-IZMJIURFSA-N
MW314.37 g/mol
LogP3.17
Rot. Bonds4

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

4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891139) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-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)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891139
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccco1
InChIInChI=1S/C14H14N6OS/c1-9(6-11-4-3-5-21-11)8-15-20-13(18-19-14(20)22)12-7-10(2)16-17-12/h3-8H,1-2H3,(H,16,17)(H,19,22)/b9-6+,15-8+
InChIKeyOLWVXNRQNKWEPT-IZMJIURFSA-N
XLogP3.17
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.17
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)-2-methylprop-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)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6891139) is 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-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)-2-methylprop-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)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccco1.
What is the InChIKey of 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OLWVXNRQNKWEPT-IZMJIURFSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-9(6-11-4-3-5-21-11)8-15-20-13(18-19-14(20)22)12-7-10(2)16-17-12/h3-8H,1-2H3,(H,16,17)(H,19,22)/b9-6+,15-8+.
What are the key properties of 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 314.37 g/mol, XLogP of 3.17, 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)-2-methylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).