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144035-23-4 molecular structure
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2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethan-1-amine

ChemBase ID: 798684
Molecular Formular: C13H15N5
Molecular Mass: 241.2917
Monoisotopic Mass: 241.13274551
SMILES and InChIs

SMILES:
C(Cc1c[nH]c2c1cc(cc2)Cn1ncnc1)N
Canonical SMILES:
NCCc1c[nH]c2c1cc(Cn1cncn1)cc2
InChI:
InChI=1S/C13H15N5/c14-4-3-11-6-16-13-2-1-10(5-12(11)13)7-18-9-15-8-17-18/h1-2,5-6,8-9,16H,3-4,7,14H2
InChIKey:
ICKCDMQZVXCGLB-UHFFFAOYSA-N

Cite this record

CBID:798684 http://www.chembase.cn/molecule-798684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethan-1-amine
IUPAC Traditional name
2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
Synonyms
5-(1h-1,2,4-triazol-1-ylmethyl)-1h-indole-3-ethanamine
CAS Number
144035-23-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11979 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11979 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.240559  H Acceptors
H Donor LogD (pH = 5.5) -2.0550294 
LogD (pH = 7.4) -1.3107523  Log P 0.95225096 
Molar Refractivity 83.063 cm3 Polarizability 27.95564 Å3
Polar Surface Area 72.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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