CID 45006555
PubChem CID
45006555
Structure
Molecular Formula
Status
Non-live
Molecular Weight
412.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(3-acetylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
InChI=1S/C21H21FN4O2S/c1-4-18(20(28)23-15-9-7-8-14(12-15)13(2)27)29-21-25-24-19(26(21)3)16-10-5-6-11-17(16)22/h5-12,18H,4H2,1-3H3,(H,23,28)
LYWIJUSGQIMVAZ-UHFFFAOYSA-N
CCC(C(=O)NC1=CC=CC(=C1)C(=O)C)SC2=NN=C(N2C)C3=CC=CC=C3F
C21H21FN4O2S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
412.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
412.13692526 g/mol
Property Name
Monoisotopic Mass
Property Value
412.13692526 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
581
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS