3-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 152917
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: c1cc(ccc1c1[nH]c(=S)[nH]n1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(=S)[nH]1
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(4-chlorophenyl)-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 5-(4-Chlorophenyl)-2,4-dihydro-[1,2,4]-triazole-3-thione; 5-(4-氯苯基)-2,4-二氢-[1,2,4]-三唑-3-硫酮

Database IDs

• CAS Number: 26028-65-9
• MDL Number: MFCD00663556
• PubChem SID: 24880687; 162247060
• PubChem CID: 689099

CALCULATED PROPERTIES

• Acid pKa: 7.791407
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7861826
• LogD (pH = 7.4): 2.6532855
• Log P: 2.7882302
• Molar Refractivity: 56.6318 cm^3
• Polarizability: 21.57752 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-299 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6ClN3S

DETAILS

Sigma Aldrich - 573760

Packaging
1 g in glass bottle