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5373-72-8 molecular structure
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4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

ChemBase ID: 113165
Molecular Formular: C8H7N3S
Molecular Mass: 177.22628
Monoisotopic Mass: 177.03606824
SMILES and InChIs

SMILES:
n1(c(=S)[nH]nc1)c1ccccc1
Canonical SMILES:
S=c1[nH]ncn1c1ccccc1
InChI:
InChI=1S/C8H7N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey:
PUGUFBAPNSPHHY-UHFFFAOYSA-N

Cite this record

CBID:113165 http://www.chembase.cn/molecule-113165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
IUPAC Traditional name
4-phenyl-2H-1,2,4-triazole-3-thione
Synonyms
4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CAS Number
5373-72-8
MDL Number
MFCD00186737
PubChem SID
162098568
PubChem CID
786454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F0264-0008 external link Add to cart Please log in.
Data Source Data ID
PubChem 786454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3648853  H Acceptors
H Donor LogD (pH = 5.5) 2.157503 
LogD (pH = 7.4) 1.8780359  Log P 2.162947 
Molar Refractivity 51.3403 cm3 Polarizability 19.720541 Å3
Polar Surface Area 27.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
4.086 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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