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

C15H16N6S2 — CID 2814542

IUPAC3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2nnc(-c3ccccc3)n2C)n[nH]c1=S
InChIInChI=1S/C15H16N6S2/c1-3-9-21-12(16-18-14(21)22)10-23-15-19-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,22)
InChIKeyJJMOLQKDUDIOHL-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.21
Rot. Bonds6

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

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2814542) has the molecular formula C15H16N6S2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2814542
Molecular FormulaC15H16N6S2
Molecular Weight344.47 g/mol
Exact Mass344.09
IUPAC Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2nnc(-c3ccccc3)n2C)n[nH]c1=S
InChIInChI=1S/C15H16N6S2/c1-3-9-21-12(16-18-14(21)22)10-23-15-19-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,22)
InChIKeyJJMOLQKDUDIOHL-UHFFFAOYSA-N
XLogP3.21
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2814542) is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CSc2nnc(-c3ccccc3)n2C)n[nH]c1=S.
What is the InChIKey of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JJMOLQKDUDIOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S2/c1-3-9-21-12(16-18-14(21)22)10-23-15-19-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,22).
What are the key properties of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 344.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2814542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).