3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C15H16N4S — CID 898335

IUPAC3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C15H16N4S/c1-3-8-19-14(17-18-15(19)20)9-12-10(2)16-13-7-5-4-6-11(12)13/h3-7,16H,1,8-9H2,2H3,(H,18,20)
InChIKeyFWXTZMOAIANYMQ-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.51
Rot. Bonds4

About 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 898335) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID898335
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C15H16N4S/c1-3-8-19-14(17-18-15(19)20)9-12-10(2)16-13-7-5-4-6-11(12)13/h3-7,16H,1,8-9H2,2H3,(H,18,20)
InChIKeyFWXTZMOAIANYMQ-UHFFFAOYSA-N
XLogP3.51
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(2-methyl-1H-indol-3-yl)methyl]-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-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 898335) is 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FWXTZMOAIANYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-3-8-19-14(17-18-15(19)20)9-12-10(2)16-13-7-5-4-6-11(12)13/h3-7,16H,1,8-9H2,2H3,(H,18,20).
What are the key properties of 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 898335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).