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Chemical ID: 4468762
Chemical ID:
4468762
Name [?]:
2-[[5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CSc2[nH]c(nn2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C17H14Cl2N4O2S/c1-25-12-5-3-11(4-6-12)20-15(24)9-26-17-21-16(22-23-17)13-7-2-10(18)8-14(13)19/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,5,7,4,8,20,23,12,22,6,3,19,24,10,16,14,26,25,9,15,17,18,11,2,13/E:(3,4)(5,6)/rA:26nCOCCCCCCNCOCSCNCNNCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s16;s19;d20;s21;d22;d19s23;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14Cl2N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1379 |
Area: | 621.622 |
Solvation: | -4.40266 |
Coulombic: | -44.4007 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.39 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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