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1155361-04-8 molecular structure
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1-{[(3-chlorophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ChemBase ID: 72854
Molecular Formular: C21H21ClF2N4O
Molecular Mass: 418.8674464
Monoisotopic Mass: 418.13719543
SMILES and InChIs

SMILES:
c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1cccc(c1)Cl)CC=C)O)F)F
Canonical SMILES:
C=CCN(CC(c1ccc(cc1F)F)(Cn1ncnc1)O)Cc1cccc(c1)Cl
InChI:
InChI=1S/C21H21ClF2N4O/c1-2-8-27(11-16-4-3-5-17(22)9-16)12-21(29,13-28-15-25-14-26-28)19-7-6-18(23)10-20(19)24/h2-7,9-10,14-15,29H,1,8,11-13H2
InChIKey:
SRFCBPLRMAQNKU-UHFFFAOYSA-N

Cite this record

CBID:72854 http://www.chembase.cn/molecule-72854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(3-chlorophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
IUPAC Traditional name
1-{[(3-chlorophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Synonyms
Cytochrome P450 14a-demethylase inhibitor 1f
CAS Number
1155361-04-8
PubChem SID
162037775
PubChem CID
42631370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S2140 external link Add to cart Please log in.
Data Source Data ID
PubChem 42631370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.856402  H Acceptors
H Donor LogD (pH = 5.5) 1.5578836 
LogD (pH = 7.4) 3.328764  Log P 4.096309 
Molar Refractivity 121.6322 cm3 Polarizability 41.38527 Å3
Polar Surface Area 54.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
p450 expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2140 external link
Related research area: Infection

REFERENCES

REFERENCES

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  • • Chai X et al. Eur J Med Chem. 2009 May;44(5):1913-20
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PATENTS

PATENTS

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INTERNET

INTERNET

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