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

C11H11N3OS — CID 104601953

IUPAC5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccc3c(c2)CCO3)nc1=S
InChIInChI=1S/C11H11N3OS/c1-14-11(16)12-10(13-14)8-2-3-9-7(6-8)4-5-15-9/h2-3,6H,4-5H2,1H3,(H,12,13,16)
InChIKeyVCNHJTXEXLNFBH-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.08
Rot. Bonds1

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

5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104601953) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104601953
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccc3c(c2)CCO3)nc1=S
InChIInChI=1S/C11H11N3OS/c1-14-11(16)12-10(13-14)8-2-3-9-7(6-8)4-5-15-9/h2-3,6H,4-5H2,1H3,(H,12,13,16)
InChIKeyVCNHJTXEXLNFBH-UHFFFAOYSA-N
XLogP2.08
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.08
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

4,5-bis(2,3-dihydro-1-benzofuran-5-yl)-1,3-dihydroimidazole-2-thione
CID 139775443
8-(2,3-dihydro-1-benzofuran-5-yl)-3,7-dihydropurine-2,6-dione
CID 115600454
1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1H-imidazol-4-yl]methyl]-4-methylpiperazine;ethane;molecular iodine
CID 157369796
5-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1H-pyrazol-3-amine
CID 116827285
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158401557
1-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylimidazol-2-yl]-N-methylmethanamine
CID 84604787
[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-benzimidazol-4-yl]methanamine
CID 104721133
2-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472790
1-[4-(2,3-dihydro-1-benzofuran-5-yl)pyrimidin-2-yl]propan-2-amine
CID 116897942
2-(2,3-dihydro-1-benzofuran-5-yl)-7-methylpurine
CID 157018415
[2-(2,3-dihydro-1-benzofuran-5-yl)-6-methylpyrimidin-4-yl]hydrazine
CID 62250356
4,5-bis(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-1H-imidazole
CID 139775453

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104601953) is 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2ccc3c(c2)CCO3)nc1=S.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is VCNHJTXEXLNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-14-11(16)12-10(13-14)8-2-3-9-7(6-8)4-5-15-9/h2-3,6H,4-5H2,1H3,(H,12,13,16).
What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 233.30 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).