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116089-25-9 | 2H-1,3,4-Benzotriazepine-2-thione, 1,3-dihydro-3-methyl-5-phenyl-
CAS No: 116089-25-9 Catalog No: AG000BLJ MDL No:
Product Description
Catalog Number:
AG000BLJ
Chemical Name:
2H-1,3,4-Benzotriazepine-2-thione, 1,3-dihydro-3-methyl-5-phenyl-
CAS Number:
116089-25-9
Molecular Formula:
C15H13N3S
Molecular Weight:
267.3488
IUPAC Name:
3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
InChI:
InChI=1S/C15H13N3S/c1-18-15(19)16-13-10-6-5-9-12(13)14(17-18)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)
InChI Key:
XNOPFQRIRRKTBZ-UHFFFAOYSA-N
SMILES:
S=c1[nH]c2ccccc2c(nn1C)c1ccccc1
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.083g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.35g/mol
Monoisotopic Mass:
267.083g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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