Home Carbonyls 3-cyclohexanecarbonyl-4H-1,2,4-triazole

3-cyclohexanecarbonyl-4H-1,2,4-triazole

CAS No.:
1486831-40-6
Catalog Number:
AG01AC1J
Molecular Formula:
C9H13N3O
Molecular Weight:
179.2190
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Product Description
Catalog Number:
AG01AC1J
Chemical Name:
3-cyclohexanecarbonyl-4H-1,2,4-triazole
CAS Number:
1486831-40-6
Molecular Formula:
C9H13N3O
Molecular Weight:
179.2190
MDL Number:
MFCD21194688
IUPAC Name:
cyclohexyl(1H-1,2,4-triazol-5-yl)methanone
InChI:
InChI=1S/C9H13N3O/c13-8(9-10-6-11-12-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,10,11,12)
InChI Key:
LCZMJZRQTSNVSK-UHFFFAOYSA-N
SMILES:
O=C(c1[nH]cnn1)C1CCCCC1
Properties
Complexity:
189  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.106g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
179.223g/mol
Monoisotopic Mass:
179.106g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Properties