3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C12H21N3O2S — CID 103164453

IUPAC3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOC1CC(Cc2n[nH]c(=S)n2CCOC)C1
InChIInChI=1S/C12H21N3O2S/c1-3-17-10-6-9(7-10)8-11-13-14-12(18)15(11)4-5-16-2/h9-10H,3-8H2,1-2H3,(H,14,18)
InChIKeyXSZFKIGRRNRIFR-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.94
Rot. Bonds7

About 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 103164453) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID103164453
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOC1CC(Cc2n[nH]c(=S)n2CCOC)C1
InChIInChI=1S/C12H21N3O2S/c1-3-17-10-6-9(7-10)8-11-13-14-12(18)15(11)4-5-16-2/h9-10H,3-8H2,1-2H3,(H,14,18)
InChIKeyXSZFKIGRRNRIFR-UHFFFAOYSA-N
XLogP1.94
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 103164453) is 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is CCOC1CC(Cc2n[nH]c(=S)n2CCOC)C1.
What is the InChIKey of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XSZFKIGRRNRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-17-10-6-9(7-10)8-11-13-14-12(18)15(11)4-5-16-2/h9-10H,3-8H2,1-2H3,(H,14,18).
What are the key properties of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103164453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).