Chemical ID: 5837355

CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)OC)COc3cccc(c3)C
Chemical ID:
5837355
Name [?]:
methyl 3-[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)OC)COc3cccc(c3)C
InChi [?]:
InChI=1/C22H24N4O4S/c1-4-26-19(13-30-18-10-5-7-15(2)11-18)24-25-22(26)31-14-20(27)23-17-9-6-8-16(12-17)21(28)29-3/h5-12H,4,13-14H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,31,22,2,27,15,28,16,14,26,30,18,23,9,29,17,13,25,4,10,19,7,12,5,6,3,11,20,21,24,8/rA:31nCCNCNNCSCCONCCCCCCCOOCCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s4;s23;s24;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N4O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.2439
Area:702.069
Solvation:-5.30787
Coulombic:-59.8258
Bond Count [?]
All:33
Single:23
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:440.517
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.01
LogP (Chemaxon):3.15

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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