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Chemical ID: 6640235
Chemical ID:
6640235
Name [?]:
N-(4-bromo-2-methyl-phenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cc(ccc1NC(=O)CSc2nnc(n2C)c3ccc(c(c3)OC)OC)Br
InChi [?]:
InChI=1/C20H21BrN4O3S/c1-12-9-14(21)6-7-15(12)22-18(26)11-29-20-24-23-19(25(20)2)13-5-8-16(27-3)17(10-13)28-4/h5-10H,11H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,18,28,26,20,5,6,21,3,24,11,2,19,4,7,22,23,9,16,13,29,8,15,14,17,10,27,25,12/rA:29nCCCCCCCNCOCSCNNCNCCCCCCCOCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrN4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97801 |
Area: | 651.998 |
Solvation: | -6.32193 |
Coulombic: | -46.134 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 477.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.12 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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