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

C12H17N3OS — CID 114103145

IUPAC3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1occc1-c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C12H17N3OS/c1-4-10-9(5-6-16-10)11-13-14-12(17)15(11)7-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,14,17)
InChIKeyKVUFZNGOMIZFDO-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.42
Rot. Bonds4

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

3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 114103145) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID114103145
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1occc1-c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C12H17N3OS/c1-4-10-9(5-6-16-10)11-13-14-12(17)15(11)7-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,14,17)
InChIKeyKVUFZNGOMIZFDO-UHFFFAOYSA-N
XLogP3.42
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.42
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-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390949
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
3-(3-ethylthiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390842
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
CID 82526822
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-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 114103145) is 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CCc1occc1-c1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KVUFZNGOMIZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-10-9(5-6-16-10)11-13-14-12(17)15(11)7-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,14,17).
What are the key properties of 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 251.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114103145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).