5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide

C8H9N5OS — CID 10489271

IUPAC5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccco2)nc1N
InChIInChI=1S/C8H9N5OS/c1-10-8(15)13-7(9)11-6(12-13)5-3-2-4-14-5/h2-4H,1H3,(H,10,15)(H2,9,11,12)
InChIKeyRNOFDXJBPCYKJV-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.47
Rot. Bonds1

About 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide

5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10489271) has the molecular formula C8H9N5OS and a molecular weight of 223.26 g/mol. Its IUPAC name is 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID10489271
Molecular FormulaC8H9N5OS
Molecular Weight223.26 g/mol
Exact Mass223.05
IUPAC Name5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccco2)nc1N
InChIInChI=1S/C8H9N5OS/c1-10-8(15)13-7(9)11-6(12-13)5-3-2-4-14-5/h2-4H,1H3,(H,10,15)(H2,9,11,12)
InChIKeyRNOFDXJBPCYKJV-UHFFFAOYSA-N
XLogP0.47
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2,4)Triazolo(1,5-a)triazin-7-amine, 2-(2-furanyl)-5-phenoxy-
CID 3071852
1-(ethylsulfonyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine
CID 828748
2-(Furan-2-yl)-5-(methylthio)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11776764
2-(Furan-2-Yl)-N~5~-[2-(4-Methylpiperazin-1-Yl)ethyl][1,2,4]triazolo[1,5-A][1,3,5]triazine-5,7-Diamine
CID 121225598
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4791375
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 6916157
3-(2-furyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662524
3-(2-Furanyl)-1-(methylsulfonyl)-5-(methylthio)-1H-1,2,4-triazole
CID 828750
5-N-benzyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 9839545
5-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729970
2-(Furan-2-yl)-5-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 15729973
2-(furan-2-yl)-5-N-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729977

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 10489271) is 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccco2)nc1N.
What is the InChIKey of 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is RNOFDXJBPCYKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5OS/c1-10-8(15)13-7(9)11-6(12-13)5-3-2-4-14-5/h2-4H,1H3,(H,10,15)(H2,9,11,12).
What are the key properties of 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 223.26 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(furan-2-yl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10489271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).