4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C6H6N4OS — CID 659796

IUPAC4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12)
InChIKeyXLYBWYJEEHPZMQ-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.91
Rot. Bonds1

About 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 659796) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID659796
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12)
InChIKeyXLYBWYJEEHPZMQ-UHFFFAOYSA-N
XLogP0.91
TPSA72.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.91
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-Amino-1-((furan-2-yl)methyl)thiourea
CID 722972
4-((2-CL-3-Phenyl-2-propenylidene)amino)-5-(2-furyl)-4H-1,2,4-triazole-3-thiol
CID 6859360
5-furan-2-yl-4H(1,2,4)triazole-3-thiol
CID 716904
3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858351
5-(2-Furanyl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 706129
4-butyl-5-(2-furyl)-4H-1,2,4-triazole-3-thiol
CID 1767864
4-Ethyl-5-furan-2-yl-4H-(1,2,4)triazole-3-thiol
CID 661042
5-(2-furyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 716733
4-cyclohexyl-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 660017
5-(furan-2-yl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
CID 843761
5-cyclopropyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 2470561
4-Furan-2-ylmethyl-5-propyl-4H-[1,2,4]triazole-3-thiol
CID 3228302

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 659796) is 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XLYBWYJEEHPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12).
What are the key properties of 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 182.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 659796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).