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

C15H19N3OS — CID 103164455

IUPAC3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOC1CC(Cc2n[nH]c(=S)n2-c2ccccc2)C1
InChIInChI=1S/C15H19N3OS/c1-2-19-13-8-11(9-13)10-14-16-17-15(20)18(14)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,17,20)
InChIKeyFICPFNNZTHIKIU-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.29
Rot. Bonds5

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

3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 103164455) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID103164455
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOC1CC(Cc2n[nH]c(=S)n2-c2ccccc2)C1
InChIInChI=1S/C15H19N3OS/c1-2-19-13-8-11(9-13)10-14-16-17-15(20)18(14)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,17,20)
InChIKeyFICPFNNZTHIKIU-UHFFFAOYSA-N
XLogP3.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.29
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-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 103164453
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391332
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11299966
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 103164455) is 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is CCOC1CC(Cc2n[nH]c(=S)n2-c2ccccc2)C1.
What is the InChIKey of 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FICPFNNZTHIKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-19-13-8-11(9-13)10-14-16-17-15(20)18(14)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,17,20).
What are the key properties of 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103164455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).