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856452-74-9 molecular structure
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3-chloro-4-(1H-1,2,4-triazol-1-yl)aniline

ChemBase ID: 34446
Molecular Formular: C8H7ClN4
Molecular Mass: 194.62098
Monoisotopic Mass: 194.03592392
SMILES and InChIs

SMILES:
c1cc(c(cc1N)Cl)n1ncnc1
Canonical SMILES:
Nc1ccc(c(c1)Cl)n1cncn1
InChI:
InChI=1S/C8H7ClN4/c9-7-3-6(10)1-2-8(7)13-5-11-4-12-13/h1-5H,10H2
InChIKey:
XLIDBVWTOBPAOU-UHFFFAOYSA-N

Cite this record

CBID:34446 http://www.chembase.cn/molecule-34446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(1H-1,2,4-triazol-1-yl)aniline
IUPAC Traditional name
3-chloro-4-(1,2,4-triazol-1-yl)aniline
Synonyms
3-Chloro-4-(1H-1,2,4-triazol-1-yl)aniline
CAS Number
856452-74-9
MDL Number
MFCD04971003
PubChem SID
160997753
PubChem CID
16394866

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1361071  LogD (pH = 7.4) 1.147516 
Log P 1.1476634  Molar Refractivity 53.099 cm3
Polarizability 19.548813 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131 - 133°C expand Show data source
Hydrophobicity(logP)
1.115 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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