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Chemical ID: 5467283
Chemical ID:
5467283
Name [?]:
2-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-acetamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)NC
InChi [?]:
InChI=1/C19H20N4O2S/c1-13-4-6-14(7-5-13)18-21-22-19(26-12-17(24)20-2)23(18)15-8-10-16(25-3)11-9-15/h4-11H,12H2,1-3H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,26,20,3,7,4,6,14,18,15,17,22,2,5,13,16,23,8,11,25,9,10,12,24,19,21/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCNNCNCCCCCCOCSCCONC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6528 |
Area: | 585.72 |
Solvation: | -3.99016 |
Coulombic: | -41.0624 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 368.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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