5-(thiophen-2-yl)-2,3-dihydro-1,2,4-triazine-3-thione

• ChemBase ID: 248982
• Molecular Formular: C7H5N3S2
• Molecular Mass: 195.2647
• Monoisotopic Mass: 194.99248918
• SMILES: n1c(c2sccc2)cn[nH]c1=S
• Canonical SMILES: S=c1[nH]ncc(n1)c1cccs1
• InChI: InChI=1S/C7H5N3S2/c11-7-9-5(4-8-10-7)6-2-1-3-12-6/h1-4H,(H,9,10,11)
• InChIKey: GMEFBTFURKGPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-2,3-dihydro-1,2,4-triazine-3-thione
• IUPAC Traditional name: 5-(thiophen-2-yl)-2H-1,2,4-triazine-3-thione
• Synonyms: 5-thien-2-yl-1,2,4-triazine-3(2H)-thione

Database IDs

• CAS Number: 98273-53-1
• MDL Number: MFCD06655603
• PubChem SID: 164304892
• PubChem CID: 3062525

CALCULATED PROPERTIES

• Acid pKa: 7.086508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.082608
• LogD (pH = 7.4): 1.6985354
• Log P: 2.0924363
• Molar Refractivity: 52.7547 cm^3
• Polarizability: 19.823711 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%