Home Other Building Blocks 2-{[4-ethyl-5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

2-{[4-ethyl-5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

CAS No.:
741731-80-6
Catalog Number:
AG019IXQ
Molecular Formula:
C13H15N3O2S
Molecular Weight:
277.3421
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Product Description
Catalog Number:
AG019IXQ
Chemical Name:
2-{[4-ethyl-5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CAS Number:
741731-80-6
Molecular Formula:
C13H15N3O2S
Molecular Weight:
277.3421
MDL Number:
MFCD03429376
IUPAC Name:
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C13H15N3O2S/c1-3-16-12(10-7-5-4-6-9(10)2)14-15-13(16)19-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChI Key:
FUJOXKPOSMNFOS-UHFFFAOYSA-N
SMILES:
CCn1c(SCC(=O)O)nnc1c1ccccc1C
Properties
Complexity:
316  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.088g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
277.342g/mol
Monoisotopic Mass:
277.088g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
93.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Properties