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1211594-90-9 molecular structure
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3-(aminomethyl)-4-benzyl-4,5-dihydro-1H-1,2,4-triazole-5-thione hydrochloride

ChemBase ID: 799885
Molecular Formular: C10H13ClN4S
Molecular Mass: 256.75502
Monoisotopic Mass: 256.05494512
SMILES and InChIs

SMILES:
Cl.[nH]1nc(n(c1=S)Cc1ccccc1)CN
Canonical SMILES:
NCc1n[nH]c(=S)n1Cc1ccccc1.Cl
InChI:
InChI=1S/C10H12N4S.ClH/c11-6-9-12-13-10(15)14(9)7-8-4-2-1-3-5-8;/h1-5H,6-7,11H2,(H,13,15);1H
InChIKey:
DLNQJHDFEFPYNK-UHFFFAOYSA-N

Cite this record

CBID:799885 http://www.chembase.cn/molecule-799885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)-4-benzyl-4,5-dihydro-1H-1,2,4-triazole-5-thione hydrochloride
IUPAC Traditional name
5-(aminomethyl)-4-benzyl-2H-1,2,4-triazole-3-thione hydrochloride
Synonyms
3-(aminomethyl)-4-benzyl-1H-1,2,4-triazole-5(4H)-thione hydrochloride
CAS Number
1211594-90-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14933 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14933 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.001146  H Acceptors
H Donor LogD (pH = 5.5) -0.60470754 
LogD (pH = 7.4) 0.8660207  Log P 0.869451 
Molar Refractivity 64.0255 cm3 Polarizability 24.940073 Å3
Polar Surface Area 53.65 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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