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Chemical ID: 5303891
Chemical ID:
5303891
Name [?]:
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccc(cc3)C
InChi [?]:
InChI=1/C24H30N4O2S/c1-5-18(4)19-9-11-20(12-10-19)25-23(29)16-31-24-27-26-22(28(24)6-2)15-30-21-13-7-17(3)8-14-21/h7-14,18H,5-6,15-16H2,1-4H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,22,31,4,2,21,27,29,6,10,7,9,26,30,23,14,28,3,5,8,25,19,12,16,11,18,17,20,13,24,15/E:(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCCCNCOCSCNNCNCCCOCCCCCCC/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6352 |
Area: | 718.096 |
Solvation: | -4.31716 |
Coulombic: | -41.828 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.05 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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