Chemical ID: 3849361

CCc1ccc(cc1)NC(=O)CSc2nnc(n2C)c3ccc(c(c3)OC)OC
Chemical ID:
3849361
Name [?]:
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nnc(n2C)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H24N4O3S/c1-5-14-6-9-16(10-7-14)22-19(26)13-29-21-24-23-20(25(21)2)15-8-11-17(27-3)18(12-15)28-4/h6-12H,5,13H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,29,27,2,4,8,21,5,7,22,25,12,3,20,6,23,24,10,17,14,9,16,15,18,11,28,26,13/E:(6,7)(9,10)/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.90123
Area:652.276
Solvation:-6.40566
Coulombic:-46.5974
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:412.506
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.99
LogP (Chemaxon):3.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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