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

C16H13N5O2S — CID 950682

IUPAC3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2cc(-c3ccco3)[nH]n2)n[nH]c1=S
InChIInChI=1S/C16H13N5O2S/c1-22-14-6-3-2-5-12(14)21-15(19-20-16(21)24)11-9-10(17-18-11)13-7-4-8-23-13/h2-9H,1H3,(H,17,18)(H,20,24)
InChIKeyNXTMOTYZHUYKLO-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.59
Rot. Bonds4

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

3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 950682) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID950682
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2cc(-c3ccco3)[nH]n2)n[nH]c1=S
InChIInChI=1S/C16H13N5O2S/c1-22-14-6-3-2-5-12(14)21-15(19-20-16(21)24)11-9-10(17-18-11)13-7-4-8-23-13/h2-9H,1H3,(H,17,18)(H,20,24)
InChIKeyNXTMOTYZHUYKLO-UHFFFAOYSA-N
XLogP3.59
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 1504034
5-(furan-2-yl)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-pyrazole-3-carboxamide
CID 11504199
5-(5-(furan-2-yl)-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 712742
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
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
N-[2-(difluoromethoxy)phenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19513944
N-[2-(difluoromethoxy)-4-fluorophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19514095

Frequently Asked Questions

What is the IUPAC name of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 950682) is 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(-c2cc(-c3ccco3)[nH]n2)n[nH]c1=S.
What is the InChIKey of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NXTMOTYZHUYKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-22-14-6-3-2-5-12(14)21-15(19-20-16(21)24)11-9-10(17-18-11)13-7-4-8-23-13/h2-9H,1H3,(H,17,18)(H,20,24).
What are the key properties of 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 339.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 950682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).