Chemical ID: 5303963

COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3ccccc3Br
Chemical ID:
5303963
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)-acetamide
SMILES [?]:
COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3ccccc3Br
InChi [?]:
InChI=1/C20H19BrN4O2S/c1-3-11-25-19(14-7-6-8-15(12-14)27-2)23-24-20(25)28-13-18(26)22-17-10-5-4-9-16(17)21/h3-10,12H,1,11,13H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:16,1,15,25,24,5,6,4,26,23,14,8,18,7,3,27,22,19,9,12,28,21,10,11,13,20,2,17/rA:28nCOCCCCCCCNNCNCCCSCCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19BrN4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.9002
Area:629.466
Solvation:-3.8364
Coulombic:-42.8905
Bond Count [?]
All:30
Single:20
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:459.361
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.86
LogP (Chemaxon):3.93

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