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390748-27-3 | 3-[(5-MERCAPTO-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-1,3-BENZOTHIAZOL-2(+
CAS No: 390748-27-3 Catalog No: AG01AQZY MDL No:MFCD04971895
Product Description
Catalog Number:
AG01AQZY
Chemical Name:
3-[(5-MERCAPTO-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-1,3-BENZOTHIAZOL-2(+
CAS Number:
390748-27-3
Molecular Formula:
C11H10N4OS2
Molecular Weight:
278.3533
MDL Number:
MFCD04971895
IUPAC Name:
3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
InChI:
InChI=1S/C11H10N4OS2/c1-14-9(12-13-10(14)17)6-15-7-4-2-3-5-8(7)18-11(15)16/h2-5H,6H2,1H3,(H,13,17)
InChI Key:
KVAYABJASYRGKL-UHFFFAOYSA-N
SMILES:
Cn1c(S)nnc1Cn1c(=O)sc2c1cccc2
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.03g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.348g/mol
Monoisotopic Mass:
278.03g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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