Chemical ID: 5652813

C=CCn1c(nnc1SCC(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl
Chemical ID:
5652813
Name [?]:
2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)-ethanone
SMILES [?]:
C=CCn1c(nnc1SCC(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H15Cl2N3OS/c1-2-11-24-18(14-5-9-16(21)10-6-14)22-23-19(24)26-12-17(25)13-3-7-15(20)8-4-13/h2-10H,1,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,14,18,21,25,15,17,22,24,3,10,13,20,16,23,11,5,8,19,26,6,7,4,12,9/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCNCNNCSCCOCCCCCCClCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s5;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15Cl2N3OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.7941
Area:621.027
Solvation:-2.73162
Coulombic:-24.905
Bond Count [?]
All:28
Single:18
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:404.313
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.98
LogP (Chemaxon):5.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue