Chemical ID: 7338878

CCCn1c(nnc1SCC(=O)NCc2ccc(cc2)C(=O)O)c3cccc(c3)C
Chemical ID:
7338878
Name [?]:
4-[[2-[[5-(m-tolyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminomethyl]benzoic acid
SMILES [?]:
CCCn1c(nnc1SCC(=O)NCc2ccc(cc2)C(=O)O)c3cccc(c3)C
InChi [?]:
InChI=1/C22H24N4O3S/c1-3-11-26-20(18-6-4-5-15(2)12-18)24-25-22(26)30-14-19(27)23-13-16-7-9-17(10-8-16)21(28)29/h4-10,12H,3,11,13-14H2,1-2H3,(H,23,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,30,2,26,27,25,16,20,17,19,3,29,14,10,28,15,18,24,11,5,21,8,13,6,7,4,12,22,23,9/E:(7,8)(9,10)(28,29)/rA:30nCCCNCNNCSCCONCCCCCCCCOOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s5;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N4O3S
All Atoms:54
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.5439
Area:687.594
Solvation:-3.64594
Coulombic:-62.935
Bond Count [?]
All:32
Single:22
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:424.517
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:5.51
LogP (Chemaxon):3.71

Name Annotations

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Descriptor Annotations

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