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

C15H11N5OS — CID 712742

IUPAC3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1
InChIInChI=1S/C15H11N5OS/c22-15-19-18-14(20(15)10-5-2-1-3-6-10)12-9-11(16-17-12)13-7-4-8-21-13/h1-9H,(H,16,17)(H,19,22)
InChIKeyFHEPCMVBZQFYIB-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.58
Rot. Bonds3

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

3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 712742) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID712742
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Name3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1
InChIInChI=1S/C15H11N5OS/c22-15-19-18-14(20(15)10-5-2-1-3-6-10)12-9-11(16-17-12)13-7-4-8-21-13/h1-9H,(H,16,17)(H,19,22)
InChIKeyFHEPCMVBZQFYIB-UHFFFAOYSA-N
XLogP3.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2-furanyl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 950682
5-(5-Furan-2-yl-2H-pyrazol-3-yl)-4-naphthalen-1-yl-4H-[1,2,4]triazole-3-thiol
CID 1504034
1-[5-(furan-2-yl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2822416
N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-piperidin-1-ylpentanamide
CID 57523385
4-(2,5-dimethoxyphenyl)-5-(3-(furan-2-yl)-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 1090775
1-[4-[3-[5-(2-furanyl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 1090776
4-(2-bromo-4-methylphenyl)-3-[5-(2-furanyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
CID 1833583
4-(2-Chloro-5-trifluoromethyl-phenyl)-5-(5-furan-2-yl-2H-pyrazol-3-yl)-4H-[1,2,4]triazole-3-thiol
CID 1836703
4-[3-(5-Furan-2-yl-2H-pyrazol-3-yl)-5-mercapto-[1,2,4]triazol-4-yl]-benzoic acid
CID 1839198
4-(2-Chloro-phenyl)-5-(5-furan-2-yl-2H-pyrazol-3-yl)-4H-[1,2,4]triazole-3-thiol
CID 1840200
3-(Furan-2-yl)-1-phenyl-1h-pyrazol-5-amine
CID 12288137
N-(2-(3-cyclopropyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-3-(furan-2-yl)-1H-pyrazole-5-carboxamide
CID 71793411

Frequently Asked Questions

What is the IUPAC name of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 712742) is 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1.
What is the InChIKey of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FHEPCMVBZQFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c22-15-19-18-14(20(15)10-5-2-1-3-6-10)12-9-11(16-17-12)13-7-4-8-21-13/h1-9H,(H,16,17)(H,19,22).
What are the key properties of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 712742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).