Chemical ID: 4456476

Cc1cc(ccc1Br)NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC
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

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Descriptor Annotations

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