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

C10H17N3OS — CID 103164464

IUPAC5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCCOC1CC(Cc2nc(=S)n(C)[nH]2)C1
InChIInChI=1S/C10H17N3OS/c1-3-14-8-4-7(5-8)6-9-11-10(15)13(2)12-9/h7-8H,3-6H2,1-2H3,(H,11,12,15)
InChIKeyFFKPCIKEBWTEAV-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.84
Rot. Bonds4

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

5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 103164464) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID103164464
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCCOC1CC(Cc2nc(=S)n(C)[nH]2)C1
InChIInChI=1S/C10H17N3OS/c1-3-14-8-4-7(5-8)6-9-11-10(15)13(2)12-9/h7-8H,3-6H2,1-2H3,(H,11,12,15)
InChIKeyFFKPCIKEBWTEAV-UHFFFAOYSA-N
XLogP1.84
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione (CID 103164464) is 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione is CCOC1CC(Cc2nc(=S)n(C)[nH]2)C1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is FFKPCIKEBWTEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-3-14-8-4-7(5-8)6-9-11-10(15)13(2)12-9/h7-8H,3-6H2,1-2H3,(H,11,12,15).
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 227.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 103164464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).