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

C13H15N3O2S — CID 1260064

IUPAC3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc(OC)c2OC)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-4-8-16-12(14-15-13(16)19)9-6-5-7-10(17-2)11(9)18-3/h4-7H,1,8H2,2-3H3,(H,15,19)
InChIKeyVHJNLUZERSHLPD-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.81
Rot. Bonds5

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

3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1260064) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1260064
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc(OC)c2OC)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-4-8-16-12(14-15-13(16)19)9-6-5-7-10(17-2)11(9)18-3/h4-7H,1,8H2,2-3H3,(H,15,19)
InChIKeyVHJNLUZERSHLPD-UHFFFAOYSA-N
XLogP2.81
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 984208
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854615
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 883478
4-allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 802092
4-Benzyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 864561
5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 707899
4-Cyclohexyl-5-(3,4-dimethoxyphenyl)-4h-1,2,4-triazole-3-thiol
CID 750832

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1260064) is 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cccc(OC)c2OC)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VHJNLUZERSHLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-4-8-16-12(14-15-13(16)19)9-6-5-7-10(17-2)11(9)18-3/h4-7H,1,8H2,2-3H3,(H,15,19).
What are the key properties of 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 277.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1260064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).