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70437-50-2 | 3H-1,3,4-Benzotriazepine, 7-chloro-3-methyl-2-(methylthio)-5-phenyl-
CAS No: 70437-50-2 Catalog No: AG005IWO MDL No:
Product Description
Catalog Number:
AG005IWO
Chemical Name:
3H-1,3,4-Benzotriazepine, 7-chloro-3-methyl-2-(methylthio)-5-phenyl-
CAS Number:
70437-50-2
Molecular Formula:
C16H14ClN3S
Molecular Weight:
315.8205
IUPAC Name:
7-chloro-3-methyl-2-methylsulfanyl-5-phenyl-1,3,4-benzotriazepine
InChI:
InChI=1S/C16H14ClN3S/c1-20-16(21-2)18-14-9-8-12(17)10-13(14)15(19-20)11-6-4-3-5-7-11/h3-10H,1-2H3
InChI Key:
DWWQYFYFCXEJII-UHFFFAOYSA-N
SMILES:
CSC1=Nc2ccc(cc2C(=NN1C)c1ccccc1)Cl
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.06g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.819g/mol
Monoisotopic Mass:
315.06g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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