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

C18H14N6OS — CID 6868503

IUPAC4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccco1
InChIInChI=1S/C18H14N6OS/c26-18-23-22-17(24(18)19-10-4-8-14-9-5-11-25-14)16-12-15(20-21-16)13-6-2-1-3-7-13/h1-12H,(H,20,21)(H,23,26)/b8-4+,19-10+
InChIKeyHSOJQQIHMCCHMP-MOPJDAFUSA-N
MW362.42 g/mol
LogP4.14
Rot. Bonds5

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

4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6868503) has the molecular formula C18H14N6OS and a molecular weight of 362.42 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6868503
Molecular FormulaC18H14N6OS
Molecular Weight362.42 g/mol
Exact Mass362.09
IUPAC Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccco1
InChIInChI=1S/C18H14N6OS/c26-18-23-22-17(24(18)19-10-4-8-14-9-5-11-25-14)16-12-15(20-21-16)13-6-2-1-3-7-13/h1-12H,(H,20,21)(H,23,26)/b8-4+,19-10+
InChIKeyHSOJQQIHMCCHMP-MOPJDAFUSA-N
XLogP4.14
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.14
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-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6868503) is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-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-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccco1.
What is the InChIKey of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HSOJQQIHMCCHMP-MOPJDAFUSA-N. The full InChI is InChI=1S/C18H14N6OS/c26-18-23-22-17(24(18)19-10-4-8-14-9-5-11-25-14)16-12-15(20-21-16)13-6-2-1-3-7-13/h1-12H,(H,20,21)(H,23,26)/b8-4+,19-10+.
What are the key properties of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 362.42 g/mol, XLogP of 4.14, 5 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-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6868503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).