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Chemical ID: 5301834
Chemical ID:
5301834
Name [?]:
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)c3ccccc3OC
InChi [?]:
InChI=1/C21H23N5O3S/c1-4-26-20(17-7-5-6-8-18(17)29-3)24-25-21(26)30-13-19(28)23-16-11-9-15(10-12-16)22-14(2)27/h5-12H,4,13H2,1-3H3,(H,22,27)(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,22,30,2,25,26,24,27,15,17,14,18,9,20,16,13,23,28,10,4,7,19,12,5,6,3,21,11,29,8/E:(9,10)(11,12)/rA:30nCCNCNNCSCCONCCCCCCNCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s4;s23;d24;s25;d26;d23s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N5O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8263 |
Area: | 669.651 |
Solvation: | -5.91495 |
Coulombic: | -58.3106 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 425.505 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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