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Chemical ID: 5307493
Chemical ID:
5307493
Name [?]:
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccccc3
InChi [?]:
InChI=1/C23H28N4O2S/c1-4-17(3)18-11-13-19(14-12-18)24-22(28)16-30-23-26-25-21(27(23)5-2)15-29-20-9-7-6-8-10-20/h6-14,17H,4-5,15-16H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,22,4,2,21,28,27,29,26,30,6,10,7,9,23,14,3,5,8,25,19,12,16,11,18,17,20,13,24,15/E:(7,8)(9,10)(11,12)(13,14)/rA:30cCCCCCCCCCCNCOCSCNNCNCCCOCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s19;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0503 |
Area: | 695.106 |
Solvation: | -4.32737 |
Coulombic: | -42.0694 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 424.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.61 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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