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Chemical ID: 5706280

COc1ccc(c(c1)OC)C(=O)CSc2nnc(n2c3ccccc3)c4ccco4

Chemical ID:

5706280

Name [?]:

1-(2,4-dimethoxyphenyl)-2-[[5-(2-furyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

COc1ccc(c(c1)OC)C(=O)CSc2nnc(n2c3ccccc3)c4ccco4

InChi [?]:

InChI=1/C22H19N3O4S/c1-27-16-10-11-17(20(13-16)28-2)18(26)14-30-22-24-23-21(19-9-6-12-29-19)25(22)15-7-4-3-5-8-15/h3-13H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,23,22,24,28,21,25,27,4,5,29,8,13,20,3,6,11,26,7,18,15,17,16,19,12,2,9,30,14/E:(4,5)(7,8)/rA:30nCOCCCCCCOCCOCSCNNCNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0319
Area:	640.141
Solvation:	-6.97162
Coulombic:	-41.1261

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	421.47
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.21
LogP (Chemaxon):	3.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value