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Home > Pyridines > 790272-08-1
790272-08-1 | 1-{[4-(pyridin-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}azepan-2-one
CAS No: 790272-08-1 Catalog No: AG019JSE MDL No:MFCD06357998
Product Description
Catalog Number:
AG019JSE
Chemical Name:
1-{[4-(pyridin-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}azepan-2-one
CAS Number:
790272-08-1
Molecular Formula:
C14H17N5OS
Molecular Weight:
303.3827
MDL Number:
MFCD06357998
IUPAC Name:
1-[(4-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one
InChI:
InChI=1S/C14H17N5OS/c20-13-7-2-1-5-9-18(13)10-12-16-17-14(21)19(12)11-6-3-4-8-15-11/h3-4,6,8H,1-2,5,7,9-10H2,(H,17,21)
InChI Key:
OTMSBBSVRZBCRL-UHFFFAOYSA-N
SMILES:
O=C1CCCCCN1Cc1nnc(n1c1ccccn1)S
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.115g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
303.384g/mol
Monoisotopic Mass:
303.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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