Chemical ID: 4461639

CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)O)c3cccc(c3)C
Chemical ID:
4461639
Name [?]:
3-[2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoic acid
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)O)c3cccc(c3)C
InChi [?]:
InChI=1/C20H20N4O3S/c1-3-24-18(14-7-4-6-13(2)10-14)22-23-20(24)28-12-17(25)21-16-9-5-8-15(11-16)19(26)27/h4-11H,3,12H2,1-2H3,(H,21,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,28,2,24,15,25,23,16,14,27,18,9,26,22,17,13,10,4,19,7,12,5,6,3,11,20,21,8/E:(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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.903
Area:626.551
Solvation:-3.76082
Coulombic:-61.0235
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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