Chemical ID: 5037126

COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCC(=O)OC
Chemical ID:
5037126
Name [?]:
methyl 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCC(=O)OC
InChi [?]:
InChI=1/C19H19N3O4S/c1-24-15-10-9-13(11-16(15)25-2)18-20-21-19(27-12-17(23)26-3)22(18)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,27,19,18,20,17,21,5,4,7,23,6,16,3,8,24,11,14,12,13,15,25,2,9,26,22/E:(5,6)(7,8)/rA:27nCOCCCCCCOCCNNCNCCCCCCSCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N3O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.95901
Area:597.835
Solvation:-5.98686
Coulombic:-45.3375
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:385.438
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.62
LogP (Chemaxon):2.69

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