Chemical ID: 6622894

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Br
Chemical ID:
6622894
Name [?]:
2-[[4-allyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H21BrN4OS/c1-4-11-26-20(16-6-8-17(22)9-7-16)24-25-21(26)28-13-19(27)23-18-10-5-14(2)12-15(18)3/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,8,20,3,23,27,24,26,4,19,7,12,2,6,22,25,5,10,17,14,28,9,16,15,18,11,13/E:(6,7)(8,9)/rA:28nCCCCCCCCNCOCSCNNCNCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21BrN4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.2887
Area:645.804
Solvation:-2.85637
Coulombic:-35.7434
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:457.388
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.61
LogP (Chemaxon):5.11

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Descriptor Annotations

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