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306936-92-5 molecular structure
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5-[(3,4-dichlorophenyl)methyl]-4-propyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 73696
Molecular Formular: C12H13Cl2N3S
Molecular Mass: 302.22272
Monoisotopic Mass: 301.02072379
SMILES and InChIs

SMILES:
n1c(n(CCC)c(n1)Cc1ccc(c(c1)Cl)Cl)S
Canonical SMILES:
CCCn1c(nnc1S)Cc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C12H13Cl2N3S/c1-2-5-17-11(15-16-12(17)18)7-8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,18)
InChIKey:
ZDBXYIAYJIOLDG-UHFFFAOYSA-N

Cite this record

CBID:73696 http://www.chembase.cn/molecule-73696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3,4-dichlorophenyl)methyl]-4-propyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole-3-thiol
Synonyms
5-(3,4-Dichlorobenzyl)-4-propyl-4H-1,2,4-triazole-3-thiol
CAS Number
306936-92-5
MDL Number
MFCD01313853
PubChem SID
162038615
PubChem CID
2735972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1558337  H Acceptors
H Donor LogD (pH = 5.5) 3.9309328 
LogD (pH = 7.4) 3.527888  Log P 3.9402816 
Molar Refractivity 79.6536 cm3 Polarizability 29.926146 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-150°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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