Home Other Building Blocks 1-benzyl-1H-1,2,4-triazol-5(4H)-one

1-benzyl-1H-1,2,4-triazol-5(4H)-one

CAS No.:
212203-04-8
Catalog Number:
AG01DW81
Molecular Formula:
C9H9N3O
Molecular Weight:
175.1873
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Product Description
Catalog Number:
AG01DW81
Chemical Name:
1-benzyl-1H-1,2,4-triazol-5(4H)-one
CAS Number:
212203-04-8
Molecular Formula:
C9H9N3O
Molecular Weight:
175.1873
MDL Number:
MFCD24580259
IUPAC Name:
2-benzyl-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C9H9N3O/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13)
InChI Key:
ZCTFKQLIGBGEDD-UHFFFAOYSA-N
SMILES:
O=c1[nH]cnn1Cc1ccccc1
Properties
Complexity:
221  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.075g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
175.191g/mol
Monoisotopic Mass:
175.075g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  
Properties