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1105198-52-4 | "1-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid"
CAS No: 1105198-52-4 Catalog No: AG01FMLZ MDL No:MFCD11986624
Product Description
Catalog Number:
AG01FMLZ
Chemical Name:
"1-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid"
CAS Number:
1105198-52-4
Molecular Formula:
C14H11N5O2S
Molecular Weight:
313.3344
MDL Number:
MFCD11986624
IUPAC Name:
1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
InChI:
InChI=1S/C14H11N5O2S/c20-13(21)12-11(9-22-14-15-7-4-8-16-14)19(18-17-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,20,21)
InChI Key:
XJWBDRMAFUVEFW-UHFFFAOYSA-N
SMILES:
OC(=O)c1nnn(c1CSc1ncccn1)c1ccccc1
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.063g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.335g/mol
Monoisotopic Mass:
313.063g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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