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306935-49-9 | Acetic acid, 2-[[4-methyl-5-(6-quinolinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 306935-49-9 Catalog No: AG0030VL MDL No:MFCD01935436
Product Description
Catalog Number:
AG0030VL
Chemical Name:
Acetic acid, 2-[[4-methyl-5-(6-quinolinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
306935-49-9
Molecular Formula:
C14H12N4O2S
Molecular Weight:
300.3357
MDL Number:
MFCD01935436
IUPAC Name:
2-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
InChI:
InChI=1S/C14H12N4O2S/c1-18-13(16-17-14(18)21-8-12(19)20)10-4-5-11-9(7-10)3-2-6-15-11/h2-7H,8H2,1H3,(H,19,20)
InChI Key:
UHNBDBZWZJXFAR-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1nnc(n1C)c1ccc2c(c1)cccn2
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.068g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.336g/mol
Monoisotopic Mass:
300.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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