3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

C13H15N3O2S — CID 170921820

IUPAC3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H15N3O2S/c1-4-7-16-12(14-15-13(16)19)9-5-6-10(17-2)11(8-9)18-3/h4-6,8,12H,1,7H2,2-3H3
InChIKeyCBAGTVDIPNWLLG-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.94
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921820) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
PubChem CID170921820
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H15N3O2S/c1-4-7-16-12(14-15-13(16)19)9-5-6-10(17-2)11(8-9)18-3/h4-6,8,12H,1,7H2,2-3H3
InChIKeyCBAGTVDIPNWLLG-UHFFFAOYSA-N
XLogP2.94
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
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-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
CID 170921885
3-(3-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
CID 170921806
3-[3-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
CID 170921888
5-amino-4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 79967051
(3R,4S)-3-(3,4-dimethoxyphenyl)-4-phenyl-1-prop-2-enylazetidin-2-one
CID 122372888
5-amino-4-(3-hydroxy-4-methoxyphenyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 79967692
5-amino-4-(4-methoxy-3-methylphenyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 79967975
5-(4-methoxy-3-methylphenyl)-1-prop-2-enyl-4,5-dihydroimidazol-2-amine
CID 79497862
3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione
CID 57363153
4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione
CID 57363113
3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
CID 170921860
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (CID 170921820) is 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is C=CCN1C(=S)N=NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The InChIKey is CBAGTVDIPNWLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-4-7-16-12(14-15-13(16)19)9-5-6-10(17-2)11(8-9)18-3/h4-6,8,12H,1,7H2,2-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione has a molecular weight of 277.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).