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N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

ChemBase ID: 450114
Molecular Formular: C13H13N5O
Molecular Mass: 255.27522
Monoisotopic Mass: 255.11201006
SMILES and InChIs

SMILES:
c1([nH]nnc1)C(=O)NCCc1c[nH]c2c1cccc2
Canonical SMILES:
O=C(c1cnn[nH]1)NCCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C13H13N5O/c19-13(12-8-16-18-17-12)14-6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7-8,15H,5-6H2,(H,14,19)(H,16,17,18)
InChIKey:
LXUYJQSFJFOSQJ-UHFFFAOYSA-N

Cite this record

CBID:450114 http://www.chembase.cn/molecule-450114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
IUPAC Traditional name
N-[2-(1H-indol-3-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
Synonyms
N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30676946 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 6.162068  H Acceptors
H Donor LogD (pH = 5.5) 0.91951954 
LogD (pH = 7.4) -0.10641938  Log P 1.0027678 
Molar Refractivity 72.4091 cm3 Polarizability 27.57531 Å3
Polar Surface Area 86.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.81  LOG S -1.75 
Polar Surface Area 86.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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