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Chemical ID: 5521340
Chemical ID:
5521340
Name [?]:
2-[[5-[(4-chloro-3-methyl-phenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-phenyl-acetamide
SMILES [?]:
CCN(c1ccccc1)C(=O)CSc2[nH]c(nn2)COc3ccc(c(c3)C)Cl
InChi [?]:
InChI=1/C20H21ClN4O2S/c1-3-25(15-7-5-4-6-8-15)19(26)13-28-20-22-18(23-24-20)12-27-16-9-10-17(21)14(2)11-16/h4-11H,3,12-13H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,7,6,8,5,9,22,23,26,19,12,25,4,21,24,16,10,14,28,15,17,18,3,11,20,13/E:(5,6)(7,8)/rA:28nCCNCCCCCCCOCSCNCNNCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s14;s15;d16;d14s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4385 |
Area: | 659.503 |
Solvation: | -4.04905 |
Coulombic: | -41.1493 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.925 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.32 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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