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158147-52-5 | 1H-1,2,4-Triazole-1-butanoic acid
CAS No: 158147-52-5 Catalog No: AG001Q0T MDL No:MFCD06801317
Product Description
Catalog Number:
AG001Q0T
Chemical Name:
1H-1,2,4-Triazole-1-butanoic acid
CAS Number:
158147-52-5
Molecular Formula:
C6H9N3O2
Molecular Weight:
155.1546
MDL Number:
MFCD06801317
IUPAC Name:
4-(1,2,4-triazol-1-yl)butanoic acid
InChI:
InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
InChI Key:
CHXJINAQOAKBSQ-UHFFFAOYSA-N
SMILES:
OC(=O)CCCn1cncn1
Properties
Complexity:
140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
155.069g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
155.157g/mol
Monoisotopic Mass:
155.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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