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28711-29-7 | 1H-1,2,4-Triazole-1-acetic acid
CAS No: 28711-29-7 Catalog No: AG002W73 MDL No:MFCD00036051
Product Description
Catalog Number:
AG002W73
Chemical Name:
1H-1,2,4-Triazole-1-acetic acid
CAS Number:
28711-29-7
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.1014
MDL Number:
MFCD00036051
IUPAC Name:
2-(1,2,4-triazol-1-yl)acetic acid
InChI:
InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)
InChI Key:
RXDBSQXFIWBJSR-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1cncn1
UNII:
W3ASK2WBNH
Properties
Complexity:
116
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
127.038g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
127.103g/mol
Monoisotopic Mass:
127.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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