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303150-34-7 molecular structure
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3-{[(2,4-dichlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine

ChemBase ID: 39988
Molecular Formular: C9H8Cl2N4S
Molecular Mass: 275.15762
Monoisotopic Mass: 273.98467264
SMILES and InChIs

SMILES:
n1c(n[nH]c1N)SCc1c(cc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)CSc1n[nH]c(n1)N
InChI:
InChI=1S/C9H8Cl2N4S/c10-6-2-1-5(7(11)3-6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)
InChIKey:
ZOVIHJUPKVOGKF-UHFFFAOYSA-N

Cite this record

CBID:39988 http://www.chembase.cn/molecule-39988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2,4-dichlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine
IUPAC Traditional name
5-{[(2,4-dichlorophenyl)methyl]sulfanyl}-2H-1,2,4-triazol-3-amine
Synonyms
3-[(2,4-Dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CAS Number
303150-34-7
MDL Number
MFCD00141525
PubChem SID
161003295
PubChem CID
737273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.888495  H Acceptors
H Donor LogD (pH = 5.5) 3.5804536 
LogD (pH = 7.4) 3.5818646  Log P 3.582022 
Molar Refractivity 70.0695 cm3 Polarizability 25.724052 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 - 158 °C expand Show data source
156-158°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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