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

C10H17N3OS — CID 115390676

IUPAC4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C2CC(O)C2)n[nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-10(2,3)13-8(11-12-9(13)15)6-4-7(14)5-6/h6-7,14H,4-5H2,1-3H3,(H,12,15)
InChIKeyBJGOFUUCIXFMRE-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.93
Rot. Bonds1

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

4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390676) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390676
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C2CC(O)C2)n[nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-10(2,3)13-8(11-12-9(13)15)6-4-7(14)5-6/h6-7,14H,4-5H2,1-3H3,(H,12,15)
InChIKeyBJGOFUUCIXFMRE-UHFFFAOYSA-N
XLogP1.93
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.93
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-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115389624
4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 107002080
4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115390396
4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390711
4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115390613
4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82829207
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390550
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390269
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide
CID 106276392

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione (CID 115390676) is 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(C2CC(O)C2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BJGOFUUCIXFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-10(2,3)13-8(11-12-9(13)15)6-4-7(14)5-6/h6-7,14H,4-5H2,1-3H3,(H,12,15).
What are the key properties of 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 227.33 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).