Chemical ID: 5298930

CCN(CC)C(=O)CSc1nnc(n1c2ccc(cc2)OC)c3ccccc3
Chemical ID:
5298930
Name [?]:
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nnc(n1c2ccc(cc2)OC)c3ccccc3
InChi [?]:
InChI=1/C21H24N4O2S/c1-4-24(5-2)19(26)15-28-21-23-22-20(16-9-7-6-8-10-16)25(21)17-11-13-18(27-3)14-12-17/h6-14H,4-5,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,22,2,4,26,25,27,24,28,16,20,17,19,8,23,15,18,6,13,10,12,11,3,14,7,21,9/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:28nCCNCCCOCSCNNCNCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.7093
Area:624.47
Solvation:-3.90243
Coulombic:-37.2092
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:396.507
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.43
LogP (Chemaxon):3.23

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Descriptor Annotations

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