Chemical ID: 5548809

COc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)Cc3ccccc3
Chemical ID:
5548809
Name [?]:
2-[(4-allyl-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)Cc3ccccc3
InChi [?]:
InChI=1/C21H22N4O2S/c1-3-13-25-19(14-16-7-5-4-6-8-16)23-24-21(25)28-15-20(26)22-17-9-11-18(27-2)12-10-17/h3-12H,1,13-15H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:21,1,20,26,25,27,24,28,5,7,4,8,19,22,12,23,6,3,17,10,14,9,16,15,18,11,2,13/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCOCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.1354
Area:624.092
Solvation:-4.46686
Coulombic:-41.459
Bond Count [?]
All:30
Single:20
Double:10
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:394.491
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.87
LogP (Chemaxon):3.62

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Descriptor Annotations

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