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667412-77-3 molecular structure
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4-(propan-2-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27789
Molecular Formular: C9H11N3S2
Molecular Mass: 225.33374
Monoisotopic Mass: 225.03943937
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1sccc1)C(C)C
Canonical SMILES:
CC(n1c(S)nnc1c1cccs1)C
InChI:
InChI=1S/C9H11N3S2/c1-6(2)12-8(10-11-9(12)13)7-4-3-5-14-7/h3-6H,1-2H3,(H,11,13)
InChIKey:
FECBPIBGHFCASY-UHFFFAOYSA-N

Cite this record

CBID:27789 http://www.chembase.cn/molecule-27789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(propan-2-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-isopropyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
Synonyms
4-isopropyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol
4-Isopropyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol
CAS Number
667412-77-3
MDL Number
MFCD03423471
PubChem SID
160991096
PubChem CID
3765939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3765939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.917545  H Acceptors
H Donor LogD (pH = 5.5) 2.4691443 
LogD (pH = 7.4) 2.3604937  Log P 2.4707587 
Molar Refractivity 72.7677 cm3 Polarizability 23.715908 Å3
Polar Surface Area 30.71 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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