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Chemical ID: 6185618
Chemical ID:
6185618
Name [?]:
N-[(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-benzamide
SMILES [?]:
CCn1c(nnc1SCc2ccccc2)CNC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H22N4O2S/c1-3-24-18(13-21-19(25)16-9-11-17(26-2)12-10-16)22-23-20(24)27-14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,13,12,14,11,15,21,25,22,24,16,9,10,20,23,4,18,7,17,5,6,3,19,26,8/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCNCNNCSCCCCCCCCNCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s4;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8115 |
Area: | 626.818 |
Solvation: | -3.859 |
Coulombic: | -43.3651 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 382.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.01 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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