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202403-45-0 molecular structure
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5-tert-butyl-4H-1,2,4-triazol-3-amine

ChemBase ID: 18822
Molecular Formular: C6H12N4
Molecular Mass: 140.18628
Monoisotopic Mass: 140.1061964
SMILES and InChIs

SMILES:
[nH]1c(nnc1N)C(C)(C)C
Canonical SMILES:
CC(c1nnc([nH]1)N)(C)C
InChI:
InChI=1S/C6H12N4/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3,(H3,7,8,9,10)
InChIKey:
WJYHYRWRTPOGSH-UHFFFAOYSA-N

Cite this record

CBID:18822 http://www.chembase.cn/molecule-18822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-4H-1,2,4-triazol-3-amine
IUPAC Traditional name
5-tert-butyl-4H-1,2,4-triazol-3-amine
Synonyms
5-tert-Butyl-4H-[1,2,4]triazol-3-ylamine
5-TERT-BUTYL-4H-1,2,4-TRIAZOL-3-AMINE
CAS Number
202403-45-0
MDL Number
MFCD04966854
PubChem SID
160982129
PubChem CID
3816620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3816620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.2612  H Acceptors
H Donor LogD (pH = 5.5) 0.66530585 
LogD (pH = 7.4) 0.6721076  Log P 0.6722493 
Molar Refractivity 41.5458 cm3 Polarizability 14.702093 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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