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MFCD06758265 molecular structure
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4-(furan-2-ylmethyl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 252530
Molecular Formular: C10H13N3OS
Molecular Mass: 223.29472
Monoisotopic Mass: 223.07793305
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(C)C)Cc1occc1
Canonical SMILES:
Sc1nnc(n1Cc1ccco1)C(C)C
InChI:
InChI=1S/C10H13N3OS/c1-7(2)9-11-12-10(15)13(9)6-8-4-3-5-14-8/h3-5,7H,6H2,1-2H3,(H,12,15)
InChIKey:
QBWGYOBIJCHIGP-UHFFFAOYSA-N

Cite this record

CBID:252530 http://www.chembase.cn/molecule-252530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(furan-2-ylmethyl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-(furan-2-ylmethyl)-5-isopropyl-1,2,4-triazole-3-thiol
Synonyms
4-(2-furylmethyl)-5-isopropyl-4H-1,2,4-triazole-3-thiol
MDL Number
MFCD06758265
PubChem SID
164308440
PubChem CID
16227270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25453 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4992027  H Acceptors
H Donor LogD (pH = 5.5) 2.042299 
LogD (pH = 7.4) 1.8052704  Log P 2.046764 
Molar Refractivity 62.2544 cm3 Polarizability 23.013788 Å3
Polar Surface Area 43.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.404 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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