Chemical ID: 5319766

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cc(c(cc3Br)C)C
Chemical ID:
5319766
Name [?]:
N-(2-bromo-4,5-dimethyl-phenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cc(c(cc3Br)C)C
InChi [?]:
InChI=1/C21H23BrN4O2S/c1-13-6-5-7-16(8-13)28-11-19-24-25-21(26(19)4)29-12-20(27)23-18-10-15(3)14(2)9-17(18)22/h5-10H,11-12H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,29,15,4,3,5,7,25,22,9,17,2,24,23,6,26,21,10,18,13,27,20,11,12,14,19,8,16/rA:29nCCCCCCCOCCNNCNCSCCONCCCCCCBrCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23BrN4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.8179
Area:677.217
Solvation:-4.11257
Coulombic:-40.7348
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:475.403
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.32
LogP (Chemaxon):4.33

Name Annotations

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Descriptor Annotations

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