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885281-04-9 | 2-(5-Benzyl-4H-1,2,4-triazol-3-yl)acetic acid
CAS No: 885281-04-9 Catalog No: AG00458U MDL No:MFCD06739011
Product Description
Catalog Number:
AG00458U
Chemical Name:
2-(5-Benzyl-4H-1,2,4-triazol-3-yl)acetic acid
CAS Number:
885281-04-9
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
MDL Number:
MFCD06739011
IUPAC Name:
2-(5-benzyl-1H-1,2,4-triazol-3-yl)acetic acid
InChI:
InChI=1S/C11H11N3O2/c15-11(16)7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H,12,13,14)
InChI Key:
UGZFNTSAGLRUGP-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1nnc([nH]1)Cc1ccccc1
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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