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885272-88-8 molecular structure
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5-(5-methylthiophen-2-yl)-1H-indazole

ChemBase ID: 812420
Molecular Formular: C12H10N2S
Molecular Mass: 214.2862
Monoisotopic Mass: 214.05646933
SMILES and InChIs

SMILES:
c1n[nH]c2ccc(cc12)c1sc(cc1)C
Canonical SMILES:
Cc1ccc(s1)c1ccc2c(c1)cn[nH]2
InChI:
InChI=1S/C12H10N2S/c1-8-2-5-12(15-8)9-3-4-11-10(6-9)7-13-14-11/h2-7H,1H3,(H,13,14)
InChIKey:
CBKCXAJFGJLDKP-UHFFFAOYSA-N

Cite this record

CBID:812420 http://www.chembase.cn/molecule-812420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(5-methylthiophen-2-yl)-1H-indazole
IUPAC Traditional name
5-(5-methylthiophen-2-yl)-1H-indazole
Synonyms
5-(5-METHYL-THIOPHEN-2-YL)-1H-INDAZOLE
CAS Number
885272-88-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32525 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32525 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.814703  H Acceptors
H Donor LogD (pH = 5.5) 3.3665223 
LogD (pH = 7.4) 3.3665254  Log P 3.3665419 
Molar Refractivity 63.1555 cm3 Polarizability 26.08272 Å3
Polar Surface Area 28.68 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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