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

C13H15N3O2S — CID 661928

IUPAC3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-4-7-16-12(14-15-13(16)19)9-5-6-10(17-2)11(8-9)18-3/h4-6,8H,1,7H2,2-3H3,(H,15,19)
InChIKeyJCRDSESGVZXDSC-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.81
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 661928) 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-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID661928
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-4-7-16-12(14-15-13(16)19)9-5-6-10(17-2)11(8-9)18-3/h4-6,8H,1,7H2,2-3H3,(H,15,19)
InChIKeyJCRDSESGVZXDSC-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 661928) is 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCRDSESGVZXDSC-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/h4-6,8H,1,7H2,2-3H3,(H,15,19).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(3,4-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-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 661928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).