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400084-38-0 | 7-methyl-7-(4-nitrophenyl)-3-phenyl-hexahydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
CAS No: 400084-38-0 Catalog No: AG00IUD3 MDL No:MFCD01871511
Product Description
Catalog Number:
AG00IUD3
Chemical Name:
7-methyl-7-(4-nitrophenyl)-3-phenyl-hexahydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
CAS Number:
400084-38-0
Molecular Formula:
C17H15N5O2S2
Molecular Weight:
385.4633
MDL Number:
MFCD01871511
IUPAC Name:
7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
InChI:
InChI=1S/C17H15N5O2S2/c1-17(11-7-9-13(10-8-11)22(23)24)14-18-15(25)20(21(14)16(26)19-17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,18,25)(H,19,26)
InChI Key:
OTEHUHFNVVBGEZ-UHFFFAOYSA-N
SMILES:
S=C1NC(C2N1N(C(=S)N2)c1ccccc1)(C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.067g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
385.46g/mol
Monoisotopic Mass:
385.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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