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Home > Nitro Compounds > 81645-83-2
81645-83-2 | 1H-Tetrazole, 5-[[(4-nitrophenyl)methyl]thio]-1-phenyl-
CAS No: 81645-83-2 Catalog No: AG005JK2 MDL No:
Product Description
Catalog Number:
AG005JK2
Chemical Name:
1H-Tetrazole, 5-[[(4-nitrophenyl)methyl]thio]-1-phenyl-
CAS Number:
81645-83-2
Molecular Formula:
C14H11N5O2S
Molecular Weight:
313.3344
IUPAC Name:
5-[(4-nitrophenyl)methylsulfanyl]-1-phenyltetrazole
InChI:
InChI=1S/C14H11N5O2S/c20-19(21)13-8-6-11(7-9-13)10-22-14-15-16-17-18(14)12-4-2-1-3-5-12/h1-9H,10H2
InChI Key:
XINSQOLXINNYJA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CSc1nnnn1c1ccccc1
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.063g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.335g/mol
Monoisotopic Mass:
313.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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