Chemical ID: 6640235

Cc1cc(ccc1NC(=O)CSc2nnc(n2C)c3ccc(c(c3)OC)OC)Br
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

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Descriptor Annotations

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