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1422065-62-0 | 2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
CAS No: 1422065-62-0 Catalog No: AG01DJ3B MDL No:
Product Description
Catalog Number:
AG01DJ3B
Chemical Name:
2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
CAS Number:
1422065-62-0
Molecular Formula:
C13H18N6S
Molecular Weight:
290.3872
IUPAC Name:
2-[(2S,3aR,7aS)-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
InChI:
InChI=1S/C13H18N6S/c1-2-14-6-10-5-11(7-18-9-15-8-17-18)19(12(1)10)13-16-3-4-20-13/h3-4,8-12,14H,1-2,5-7H2/t10-,11+,12+/m1/s1
InChI Key:
RCYRCVIRLSWPSQ-WOPDTQHZSA-N
SMILES:
C1NC[C@@H]2[C@H](C1)N(c1nccs1)[C@@H](C2)Cn1cncn1
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
290.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
290.389g/mol
Monoisotopic Mass:
290.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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