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41864-22-6 | 1,1‘-Carbonyl-di(1,2,4-triazole)
CAS No: 41864-22-6 Catalog No: AG0032JQ MDL No:MFCD00043399
Product Description
Catalog Number:
AG0032JQ
Chemical Name:
1,1‘-Carbonyl-di(1,2,4-triazole)
CAS Number:
41864-22-6
Molecular Formula:
C5H4N6O
Molecular Weight:
164.1249
MDL Number:
MFCD00043399
IUPAC Name:
bis(1,2,4-triazol-1-yl)methanone
InChI:
InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H
InChI Key:
YHNUDLCUIKMNSN-UHFFFAOYSA-N
SMILES:
O=C(n1ncnc1)n1ncnc1
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.045g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
164.128g/mol
Monoisotopic Mass:
164.045g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
Literature
| Title | Journal |
|---|---|
| 3β-Acet-oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri-azole-1-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20101101 |
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