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

C13H17N3OS — CID 113300346

IUPAC4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C(O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3OS/c1-13(2,3)16-11(14-15-12(16)18)10(17)9-7-5-4-6-8-9/h4-8,10,17H,1-3H3,(H,15,18)
InChIKeyGOBQNMKQLSSCPF-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.78
Rot. Bonds2

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

4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 113300346) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID113300346
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C(O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3OS/c1-13(2,3)16-11(14-15-12(16)18)10(17)9-7-5-4-6-8-9/h4-8,10,17H,1-3H3,(H,15,18)
InChIKeyGOBQNMKQLSSCPF-UHFFFAOYSA-N
XLogP2.78
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.78
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-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)(phenyl)methanol
CID 2973704
(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol
CID 2972788
(5-Mercapto-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl-methanol
CID 2920965
4-ethyl-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
CID 95131659
3-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 67681061
4-ethyl-5-[hydroxy(phenyl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50969621
5-[(2-Chlorophenyl)hydroxymethyl]-4-cyclohexyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 11151469
5-[(2-Chloro-phenyl)hydroxymethyl]-4-cyclooctyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 11337097
5-[(2-Chlorophenyl)hydroxymethyl]-4-(3-methoxypropyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 11358916
5-[(2-Chlorophenyl)hydroxymethyl]-4-isobutyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 11437965
4-benzyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 21302011
5-[(2-Chlorophenyl)hydroxymethyl]-4-(2-methylbutyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 86612097

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 113300346) is 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(C(O)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GOBQNMKQLSSCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,3)16-11(14-15-12(16)18)10(17)9-7-5-4-6-8-9/h4-8,10,17H,1-3H3,(H,15,18).
What are the key properties of 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).