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177534-54-2 | 2H-1,2,4-Triazepine, 2-methyl-3,5-bis(methylthio)-7-phenyl-
CAS No: 177534-54-2 Catalog No: AG0025D6 MDL No:
Product Description
Catalog Number:
AG0025D6
Chemical Name:
2H-1,2,4-Triazepine, 2-methyl-3,5-bis(methylthio)-7-phenyl-
CAS Number:
177534-54-2
Molecular Formula:
C13H15N3S2
Molecular Weight:
277.4083
IUPAC Name:
2-methyl-3,5-bis(methylsulfanyl)-7-phenyl-1,2,4-triazepine
InChI:
InChI=1S/C13H15N3S2/c1-16-13(18-3)14-12(17-2)9-11(15-16)10-7-5-4-6-8-10/h4-9H,1-3H3
InChI Key:
ZWRYDPWXYUYMJY-UHFFFAOYSA-N
SMILES:
CSC1=CC(=NN(C(=N1)SC)C)c1ccccc1
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.071g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.404g/mol
Monoisotopic Mass:
277.071g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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