3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H19N3OS — CID 40622369

IUPAC3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@@H](C)Oc2cc(C)cc(C)c2)n[nH]c1=S
InChIInChI=1S/C15H19N3OS/c1-5-6-18-14(16-17-15(18)20)12(4)19-13-8-10(2)7-11(3)9-13/h5,7-9,12H,1,6H2,2-4H3,(H,17,20)/t12-/m1/s1
InChIKeyUUFKAPQFGWNOPJ-GFCCVEGCSA-N
MW289.40 g/mol
LogP3.88
Rot. Bonds5

About 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 40622369) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID40622369
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@@H](C)Oc2cc(C)cc(C)c2)n[nH]c1=S
InChIInChI=1S/C15H19N3OS/c1-5-6-18-14(16-17-15(18)20)12(4)19-13-8-10(2)7-11(3)9-13/h5,7-9,12H,1,6H2,2-4H3,(H,17,20)/t12-/m1/s1
InChIKeyUUFKAPQFGWNOPJ-GFCCVEGCSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40642170
3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3758469
3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 26871070
3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 6933056
ethyl 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637464
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 17060534
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19637370
2-methyl-N-[(1S)-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092809
4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 17376790
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17087492
3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263754
2,4-dichloro-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2959308

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 40622369) is 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c([C@@H](C)Oc2cc(C)cc(C)c2)n[nH]c1=S.
What is the InChIKey of 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UUFKAPQFGWNOPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-5-6-18-14(16-17-15(18)20)12(4)19-13-8-10(2)7-11(3)9-13/h5,7-9,12H,1,6H2,2-4H3,(H,17,20)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40622369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).