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Chemical ID: 4456476
Chemical ID:
4456476
Name [?]:
N-(4-bromo-3-methyl-phenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cc(ccc1Br)NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21BrN4O2S/c1-13-10-15(6-9-17(13)21)22-19(26)12-28-20-24-23-18(25(20)2)11-14-4-7-16(27-3)8-5-14/h4-10H,11-12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,28,22,26,5,23,25,6,3,20,12,2,21,4,24,7,17,10,14,8,9,16,15,18,11,27,13/E:(4,5)(7,8)/rA:28nCCCCCCCBrNCOCSCNNCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5776 |
Area: | 646.616 |
Solvation: | -4.58778 |
Coulombic: | -39.1912 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 461.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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