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1707734-97-1 | "1-(tetrahydro-2H-thiopyran-4-yl)-1H-1,2,3-triazole-4-carboxylic acid"
CAS No: 1707734-97-1 Catalog No: AG01FN5T MDL No:MFCD26382209
Product Description
Catalog Number:
AG01FN5T
Chemical Name:
"1-(tetrahydro-2H-thiopyran-4-yl)-1H-1,2,3-triazole-4-carboxylic acid"
CAS Number:
1707734-97-1
Molecular Formula:
C8H11N3O2S
Molecular Weight:
213.2568
MDL Number:
MFCD26382209
IUPAC Name:
1-(thian-4-yl)triazole-4-carboxylic acid
InChI:
InChI=1S/C8H11N3O2S/c12-8(13)7-5-11(10-9-7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,12,13)
InChI Key:
YESJDIBIVKEYHG-UHFFFAOYSA-N
SMILES:
OC(=O)c1nnn(c1)C1CCSCC1
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.057g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
213.255g/mol
Monoisotopic Mass:
213.057g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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