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

C14H13N3OS — CID 843857

IUPAC4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3ccco3)n[nH]c2=S)c1
InChIInChI=1S/C14H13N3OS/c1-9-5-6-10(2)11(8-9)17-13(15-16-14(17)19)12-4-3-7-18-12/h3-8H,1-2H3,(H,16,19)
InChIKeyYEFKECYJBYDOBQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.81
Rot. Bonds2

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

4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843857) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843857
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3ccco3)n[nH]c2=S)c1
InChIInChI=1S/C14H13N3OS/c1-9-5-6-10(2)11(8-9)17-13(15-16-14(17)19)12-4-3-7-18-12/h3-8H,1-2H3,(H,16,19)
InChIKeyYEFKECYJBYDOBQ-UHFFFAOYSA-N
XLogP3.81
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-yl)-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 704537
5-(furan-2-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 704098
4-(4-ethoxyphenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 660292
4-benzyl-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 660619
3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 660813
3-(2-methylfuran-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843654
4-(2-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 1090786
3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843519
3-(5-bromofuran-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843824
5-Furan-2-yl-4-(2-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 943720
4-(4-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 767265
4-(4-fluorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2816438

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 843857) is 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2c(-c3ccco3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YEFKECYJBYDOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-5-6-10(2)11(8-9)17-13(15-16-14(17)19)12-4-3-7-18-12/h3-8H,1-2H3,(H,16,19).
What are the key properties of 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).