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1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea

ChemBase ID: 322430
Molecular Formular: C14H15N7OS
Molecular Mass: 329.3802
Monoisotopic Mass: 329.10587914
SMILES and InChIs

SMILES:
c1(NC(=O)NC(CCn2ncnc2)c2ccccc2)scnn1
Canonical SMILES:
O=C(NC(c1ccccc1)CCn1cncn1)Nc1nncs1
InChI:
InChI=1S/C14H15N7OS/c22-13(19-14-20-16-10-23-14)18-12(11-4-2-1-3-5-11)6-7-21-9-15-8-17-21/h1-5,8-10,12H,6-7H2,(H2,18,19,20,22)
InChIKey:
MNJACZGNUKJRGK-UHFFFAOYSA-N

Cite this record

CBID:322430 http://www.chembase.cn/molecule-322430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11289150 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 10.23607  H Acceptors
H Donor LogD (pH = 5.5) 0.94739133 
LogD (pH = 7.4) 0.9470395  Log P 0.947644 
Molar Refractivity 100.6136 cm3 Polarizability 32.147274 Å3
Polar Surface Area 97.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.27  LOG S -2.69 
Polar Surface Area 97.62 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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