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25979-00-4 molecular structure
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5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine

ChemBase ID: 37001
Molecular Formular: C3H3F3N4
Molecular Mass: 152.0779296
Monoisotopic Mass: 152.03098078
SMILES and InChIs

SMILES:
[nH]1c(nnc1C(F)(F)F)N
Canonical SMILES:
FC(c1nnc([nH]1)N)(F)F
InChI:
InChI=1S/C3H3F3N4/c4-3(5,6)1-8-2(7)10-9-1/h(H3,7,8,9,10)
InChIKey:
NQNDCVURMZJFNR-UHFFFAOYSA-N

Cite this record

CBID:37001 http://www.chembase.cn/molecule-37001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine
3-(trifluoromethyl)-1H-1,2,4-triazol-5-amine
IUPAC Traditional name
5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine
5-(trifluoromethyl)-2H-1,2,4-triazol-3-amine
Synonyms
5-(Trifluoromethyl)-4H-1,2,4-triazol-3-amine
3-(trifluoromethyl)-1H-1,2,4-triazol-5-amine
5-Trifluoromethyl-4H-[1,2,4]triazol-3-ylamine
CAS Number
25979-00-4
MDL Number
MFCD00524733
MFCD00226063
PubChem SID
161000308
PubChem CID
350826

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.194499  H Acceptors
H Donor LogD (pH = 5.5) 1.1191729 
LogD (pH = 7.4) 0.9835461  Log P 1.1213835 
Molar Refractivity 28.7278 cm3 Polarizability 9.155483 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
155 - 157°C expand Show data source
Hydrophobicity(logP)
0.058 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

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