Chemical ID: 5819747

CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)O)c3ccc(cc3)C
Chemical ID:
5819747
Name [?]:
3-[2-[[4-ethyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoic acid
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)O)c3ccc(cc3)C
InChi [?]:
InChI=1/C20H20N4O3S/c1-3-24-18(14-9-7-13(2)8-10-14)22-23-20(24)28-12-17(25)21-16-6-4-5-15(11-16)19(26)27/h4-11H,3,12H2,1-2H3,(H,21,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,28,2,15,16,14,24,26,23,27,18,9,25,22,17,13,10,4,19,7,12,5,6,3,11,20,21,8/E:(7,8)(9,10)(26,27)/rA:28nCCNCNNCSCCONCCCCCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.9627
Area:628.936
Solvation:-3.76069
Coulombic:-61.0126
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:396.464
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:5.01
LogP (Chemaxon):3.62

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Descriptor Annotations

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