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Home > Nitro Compounds > 478041-07-5
478041-07-5 | 5-methyl-4-(naphthalene-2-carbonyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole
CAS No: 478041-07-5 Catalog No: AG00ITM7 MDL No:MFCD02571924
Product Description
Catalog Number:
AG00ITM7
Chemical Name:
5-methyl-4-(naphthalene-2-carbonyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole
CAS Number:
478041-07-5
Molecular Formula:
C20H14N4O3
Molecular Weight:
358.3502
MDL Number:
MFCD02571924
IUPAC Name:
[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-naphthalen-2-ylmethanone
InChI:
InChI=1S/C20H14N4O3/c1-13-19(20(25)16-7-6-14-4-2-3-5-15(14)12-16)21-22-23(13)17-8-10-18(11-9-17)24(26)27/h2-12H,1H3
InChI Key:
IFQHKCPFKSZLAN-UHFFFAOYSA-N
SMILES:
O=C(c1nnn(c1C)c1ccc(cc1)[N+](=O)[O-])c1ccc2c(c1)cccc2
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.107g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.357g/mol
Monoisotopic Mass:
358.107g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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