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Chemical ID: 4789161
Chemical ID:
4789161
Name [?]:
N-(3-chloro-4-methoxy-phenyl)-2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2C)SCC(=O)Nc3ccc(c(c3)Cl)OC
InChi [?]:
InChI=1/C19H19ClN4O2S/c1-12-4-6-13(7-5-12)18-22-23-19(24(18)2)27-11-17(25)21-14-8-9-16(26-3)15(20)10-14/h4-10H,11H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,13,27,3,7,4,6,20,21,24,15,2,5,19,23,22,16,8,11,25,18,9,10,12,17,26,14/E:(4,5)(6,7)/rA:27nCCCCCCCCNNCNCSCCONCCCCCCClOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2812 |
Area: | 625.86 |
Solvation: | -4.3653 |
Coulombic: | -40.6556 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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