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1-(2-chlorophenyl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

ChemBase ID: 470271
Molecular Formular: C14H18ClN5O
Molecular Mass: 307.77862
Monoisotopic Mass: 307.1199879
SMILES and InChIs

SMILES:
n1c(n(nc1C)CCCNC(=O)Nc1c(Cl)cccc1)C
Canonical SMILES:
O=C(Nc1ccccc1Cl)NCCCn1nc(nc1C)C
InChI:
InChI=1S/C14H18ClN5O/c1-10-17-11(2)20(19-10)9-5-8-16-14(21)18-13-7-4-3-6-12(13)15/h3-4,6-7H,5,8-9H2,1-2H3,(H2,16,18,21)
InChIKey:
FQXGBWZDOAUDNC-UHFFFAOYSA-N

Cite this record

CBID:470271 http://www.chembase.cn/molecule-470271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea
IUPAC Traditional name
1-(2-chlorophenyl)-3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]urea
Synonyms
N-(2-chlorophenyl)-N'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33928082 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.195179  H Acceptors
H Donor LogD (pH = 5.5) 2.1193838 
LogD (pH = 7.4) 2.1203194  Log P 2.120338 
Molar Refractivity 95.3962 cm3 Polarizability 30.992998 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -2.79 
Polar Surface Area 71.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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