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Chemical ID: 3855351
Chemical ID:
3855351
Name [?]:
ethyl 3-[2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1cccc(c1)NC(=O)CSc2nnc(n2CCCOC)c3ccncc3
InChi [?]:
InChI=1/C22H25N5O4S/c1-3-31-21(29)17-6-4-7-18(14-17)24-19(28)15-32-22-26-25-20(16-8-10-23-11-9-16)27(22)12-5-13-30-2/h4,6-11,14H,3,5,12-13,15H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,26,2,8,23,7,9,28,32,29,31,22,24,11,15,27,6,10,13,20,4,17,30,12,19,18,21,14,5,25,3,16/E:(8,9)(10,11)/rA:32nCCOCOCCCCCCNCOCSCNNCNCCCOCCCCNCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;s23;s24;s25;s20;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9138 |
Area: | 725.743 |
Solvation: | -6.22978 |
Coulombic: | -63.3838 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 455.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.81 |
LogP (Chemaxon): | 1.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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