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86548-94-9 | 2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one
CAS No: 86548-94-9 Catalog No: AG004V3U MDL No:
Product Description
Catalog Number:
AG004V3U
Chemical Name:
2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one
CAS Number:
86548-94-9
Molecular Formula:
C8H11N3O3
Molecular Weight:
197.1912
IUPAC Name:
2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one
InChI:
InChI=1S/C8H11N3O3/c12-8-10(1-6-3-13-6)5-9-11(8)2-7-4-14-7/h5-7H,1-4H2
InChI Key:
QMLOOUWMWCKWPL-UHFFFAOYSA-N
SMILES:
O=c1n(cnn1CC1OC1)CC1OC1
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.08g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.194g/mol
Monoisotopic Mass:
197.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
61A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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