4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione

C8H13N3OS — CID 115389624

IUPAC4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CC(O)C2)n[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-2-11-7(9-10-8(11)13)5-3-6(12)4-5/h5-6,12H,2-4H2,1H3,(H,10,13)
InChIKeyCJVSCKDZISDCAN-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.20
Rot. Bonds2

About 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389624) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
PubChem CID115389624
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CC(O)C2)n[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-2-11-7(9-10-8(11)13)5-3-6(12)4-5/h5-6,12H,2-4H2,1H3,(H,10,13)
InChIKeyCJVSCKDZISDCAN-UHFFFAOYSA-N
XLogP1.20
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115390676
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115390396
4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 115389677
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
4-ethyl-3-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 7021654
4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 17022621
[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone
CID 99696159
[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99813936
3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 106893144
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione (CID 115389624) is 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione is CCn1c(C2CC(O)C2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CJVSCKDZISDCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-2-11-7(9-10-8(11)13)5-3-6(12)4-5/h5-6,12H,2-4H2,1H3,(H,10,13).
What are the key properties of 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 199.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).