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

C14H17N3OS — CID 40642170

IUPAC3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@@H](C)Oc2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C14H17N3OS/c1-4-8-17-13(15-16-14(17)19)11(3)18-12-7-5-6-10(2)9-12/h4-7,9,11H,1,8H2,2-3H3,(H,16,19)/t11-/m1/s1
InChIKeyCVQZLILJLNHSQL-LLVKDONJSA-N
MW275.38 g/mol
LogP3.58
Rot. Bonds5

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

3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 40642170) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID40642170
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@@H](C)Oc2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C14H17N3OS/c1-4-8-17-13(15-16-14(17)19)11(3)18-12-7-5-6-10(2)9-12/h4-7,9,11H,1,8H2,2-3H3,(H,16,19)/t11-/m1/s1
InChIKeyCVQZLILJLNHSQL-LLVKDONJSA-N
XLogP3.58
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.58
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-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40622369
3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3758469
3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 6933056
3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 26871070
3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 53263771
3-[1-(3-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 3872141
4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 17376790
2-methyl-N-[(1S)-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092809
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 17060534
2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole
CID 51430276
3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 972509
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 40642170) is 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c([C@@H](C)Oc2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CVQZLILJLNHSQL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-4-8-17-13(15-16-14(17)19)11(3)18-12-7-5-6-10(2)9-12/h4-7,9,11H,1,8H2,2-3H3,(H,16,19)/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.38 g/mol, XLogP of 3.58, 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-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40642170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).