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3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]urea

ChemBase ID: 320321
Molecular Formular: C16H21N7OS
Molecular Mass: 359.44924
Monoisotopic Mass: 359.15282933
SMILES and InChIs

SMILES:
C12(n3ncnc3)CC3(NC(=O)Nc4nc(ns4)C)CC(C2)CC(C1)C3
Canonical SMILES:
O=C(NC12CC3CC(C1)CC(C2)(C3)n1cncn1)Nc1snc(n1)C
InChI:
InChI=1S/C16H21N7OS/c1-10-19-14(25-22-10)20-13(24)21-15-3-11-2-12(4-15)6-16(5-11,7-15)23-9-17-8-18-23/h8-9,11-12H,2-7H2,1H3,(H2,19,20,21,22,24)
InChIKey:
MTFWSOOBOGIMOV-UHFFFAOYSA-N

Cite this record

CBID:320321 http://www.chembase.cn/molecule-320321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]urea
IUPAC Traditional name
3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]urea
Synonyms
N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.26667  H Acceptors
H Donor LogD (pH = 5.5) 1.1774772 
LogD (pH = 7.4) 1.1771339  Log P 1.1777061 
Molar Refractivity 106.7433 cm3 Polarizability 35.057 Å3
Polar Surface Area 97.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.9  LOG S -3.44 
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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