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149622-77-5 molecular structure
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5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 11324
Molecular Formular: C9H10N4S
Molecular Mass: 206.2675
Monoisotopic Mass: 206.06261734
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(N)cc1)C
Canonical SMILES:
Nc1ccc(cc1)c1nnc(n1C)S
InChI:
InChI=1S/C9H10N4S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3,(H,12,14)
InChIKey:
GKQMKDYLBTUXKJ-UHFFFAOYSA-N

Cite this record

CBID:11324 http://www.chembase.cn/molecule-11324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-aminophenyl)-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol
CAS Number
149622-77-5
MDL Number
MFCD02039720
PubChem SID
160974631
PubChem CID
801777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008270 external link Add to cart Please log in.
Data Source Data ID
PubChem 801777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.057823  H Acceptors
H Donor LogD (pH = 5.5) 1.0859811 
LogD (pH = 7.4) 1.0085338  Log P 1.0913017 
Molar Refractivity 71.4108 cm3 Polarizability 22.492773 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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