Chemical ID: 4902602

Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)c3cccc(c3)N
Chemical ID:
4902602
Name [?]:
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)c3cccc(c3)N
InChi [?]:
InChI=1/C19H21N5O3S/c1-24-18(12-5-4-6-13(20)9-12)22-23-19(24)28-11-17(25)21-15-10-14(26-2)7-8-16(15)27-3/h4-10H,11,20H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,21,19,24,23,25,15,16,27,13,8,22,26,14,12,17,9,3,6,28,11,4,5,2,10,20,18,7/rA:28nCNCNNCSCCONCCCCCCOCOCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s3;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N5O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.9948
Area:625.061
Solvation:-5.63172
Coulombic:-63.028
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:399.468
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.54
LogP (Chemaxon):2.01

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