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143779-23-1 | 1H-Pyrrolo[2,1-c]-1,2,4-triazole-5,6-dicarbonitrile, 3-methyl-
CAS No: 143779-23-1 Catalog No: AG001ICH MDL No:
Product Description
Catalog Number:
AG001ICH
Chemical Name:
1H-Pyrrolo[2,1-c]-1,2,4-triazole-5,6-dicarbonitrile, 3-methyl-
CAS Number:
143779-23-1
Molecular Formula:
C8H5N5
Molecular Weight:
171.1588
IUPAC Name:
3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-5,6-dicarbonitrile
InChI:
InChI=1S/C8H5N5/c1-5-11-12-8-2-6(3-9)7(4-10)13(5)8/h2,12H,1H3
InChI Key:
NAQAXHOKQQHFHY-UHFFFAOYSA-N
SMILES:
Cc1n[nH]c2n1c(C#N)c(c2)C#N
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.054g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.163g/mol
Monoisotopic Mass:
171.054g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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