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23746-43-2 | 4-Isobutyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
CAS No: 23746-43-2 Catalog No: AG016KCN MDL No:
Product Description
Catalog Number:
AG016KCN
Chemical Name:
4-Isobutyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
CAS Number:
23746-43-2
Molecular Formula:
C11H14N4S
Molecular Weight:
234.3207
IUPAC Name:
4-(2-methylpropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C11H14N4S/c1-8(2)7-15-10(13-14-11(15)16)9-4-3-5-12-6-9/h3-6,8H,7H2,1-2H3,(H,14,16)
InChI Key:
BEAXAUSOJOBNBN-UHFFFAOYSA-N
SMILES:
CC(Cn1c(S)nnc1c1cccnc1)C
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.321g/mol
Monoisotopic Mass:
234.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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