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Chemical ID: 3851239
Chemical ID:
3851239
Name [?]:
N-(2,5-diethoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCOc1ccc(c(c1)NC(=O)CSc2nnc(n2C)COc3ccccc3)OCC
InChi [?]:
InChI=1/C22H26N4O4S/c1-4-28-17-11-12-19(29-5-2)18(13-17)23-21(27)15-31-22-25-24-20(26(22)3)14-30-16-9-7-6-8-10-16/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,31,20,2,30,26,25,27,24,28,5,6,9,21,13,23,4,8,7,18,11,15,10,17,16,19,12,3,29,22,14/E:(7,8)(9,10)/rA:31nCCOCCCCCCNCOCSCNNCNCCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s7;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.207 |
Area: | 713.428 |
Solvation: | -6.6287 |
Coulombic: | -54.7272 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.89 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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