CID 45011153
PubChem CID
45011153
Structure
Molecular Formula
Status
Non-live
Molecular Weight
479.3 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
InChI=1S/C20H16Cl2N4O4S/c1-3-8-25-19(14-6-5-13(21)10-15(14)22)23-24-20(25)31-11-17(27)12-4-7-18(30-2)16(9-12)26(28)29/h3-7,9-10H,1,8,11H2,2H3
LBFNUZFNRWXUJC-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)C3=C(C=C(C=C3)Cl)Cl)[N+](=O)[O-]
C20H16Cl2N4O4S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
479.3 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
478.0269316 g/mol
Property Name
Monoisotopic Mass
Property Value
478.0269316 g/mol
Property Name
Topological Polar Surface Area
Property Value
128 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
655
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
0
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
Old substance
CONTENTS