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Chemical ID: 5384999
Chemical ID:
5384999
Name [?]:
N-(5-chloro-2-methoxy-phenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)carbamoylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)Cl)CC(=O)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H24ClN5O4S/c1-4-28-19(12-20(29)24-15-6-8-16(31-2)9-7-15)26-27-22(28)33-13-21(30)25-17-11-14(23)5-10-18(17)32-3/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,33,20,2,16,27,31,28,30,17,14,22,9,15,26,29,13,18,4,23,10,7,21,25,12,5,6,3,24,11,32,19,8/E:(6,7)(8,9)/rA:33nCCNCNNCSCCONCCCCCCOCClCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s4;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN5O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.574 |
Area: | 738.535 |
Solvation: | -6.88933 |
Coulombic: | -64.8406 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 489.976 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.04 |
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
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