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

C14H19N3OS — CID 170921933

IUPAC3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione
SMILESCN1C(=S)N=NC1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)10-5-7-11(8-6-10)18-9-12-15-16-13(19)17(12)4/h5-8,12H,9H2,1-4H3
InChIKeyCHDRJOSSMCVROJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.37
Rot. Bonds3

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

3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921933) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione
PubChem CID170921933
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione
SMILESCN1C(=S)N=NC1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)10-5-7-11(8-6-10)18-9-12-15-16-13(19)17(12)4/h5-8,12H,9H2,1-4H3
InChIKeyCHDRJOSSMCVROJ-UHFFFAOYSA-N
XLogP3.37
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
CID 170924004
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
CID 57018133
1-tert-butyl-4-[[(1S)-2-methylcyclohexyl]methoxy]benzene
CID 144526488
4-[(4-tert-butylphenoxy)methyl]piperidine;hydrochloride
CID 46735634
2-[(4-tert-butylphenoxy)methyl]-N-methylcyclopropan-1-amine
CID 112547457
copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173340670
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
potassium (4-tert-butylphenoxy)methyl-trifluoroboranuide
CID 63704684
(5S)-5-[(4-tert-butylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67060987
1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine
CID 103576633
1-but-3-enoxy-4-tert-butylbenzene
CID 42600781

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione (CID 170921933) is 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione is CN1C(=S)N=NC1COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione?
The InChIKey is CHDRJOSSMCVROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-14(2,3)10-5-7-11(8-6-10)18-9-12-15-16-13(19)17(12)4/h5-8,12H,9H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione?
3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).