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84158-71-4 | 1H-1,2,3-Triazole-4-carboxylic acid, 1-(phenylmethyl)-5-(phenylthio)-
CAS No: 84158-71-4 Catalog No: AG004P4E MDL No:
Product Description
Catalog Number:
AG004P4E
Chemical Name:
1H-1,2,3-Triazole-4-carboxylic acid, 1-(phenylmethyl)-5-(phenylthio)-
CAS Number:
84158-71-4
Molecular Formula:
C16H13N3O2S
Molecular Weight:
311.3583
IUPAC Name:
1-benzyl-5-phenylsulfanyltriazole-4-carboxylic acid
InChI:
InChI=1S/C16H13N3O2S/c20-16(21)14-15(22-13-9-5-2-6-10-13)19(18-17-14)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,20,21)
InChI Key:
HTPZOJIWZRBORC-UHFFFAOYSA-N
SMILES:
OC(=O)c1nnn(c1Sc1ccccc1)Cc1ccccc1
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.073g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.359g/mol
Monoisotopic Mass:
311.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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