3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C14H15N3OS — CID 115390949

IUPAC3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2coc3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H15N3OS/c1-9(2)7-17-13(15-16-14(17)19)11-8-18-12-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,16,19)
InChIKeySFOHEBVYUONJEF-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.01
Rot. Bonds3

About 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390949) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390949
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2coc3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H15N3OS/c1-9(2)7-17-13(15-16-14(17)19)11-8-18-12-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,16,19)
InChIKeySFOHEBVYUONJEF-UHFFFAOYSA-N
XLogP4.01
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.01
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

3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
CID 82526822
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
3-(3-bromothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390797

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 115390949) is 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2coc3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SFOHEBVYUONJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9(2)7-17-13(15-16-14(17)19)11-8-18-12-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,16,19).
What are the key properties of 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 273.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).