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26028-65-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:152917 http://www.chembase.cn/molecule-152917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
26028-65-9
MDL Number
MFCD00663556
PubChem SID
24880687
162247060
PubChem CID
689099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
573760 external link Add to cart Please log in.
Data Source Data ID
PubChem 689099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.791407  H Acceptors
H Donor LogD (pH = 5.5) 2.7861826 
LogD (pH = 7.4) 2.6532855  Log P 2.7882302 
Molar Refractivity 56.6318 cm3 Polarizability 21.57752 Å3
Polar Surface Area 36.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
295-299 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H6ClN3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 573760 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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