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Chemical ID: 3850868
Chemical ID:
3850868
Name [?]:
2-[[4-(3-methoxypropyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2CCCOC)SCC(=O)N3CCCCC3
InChi [?]:
InChI=1/C23H34N4O2S/c1-23(2,3)19-11-9-18(10-12-19)21-24-25-22(27(21)15-8-16-29-4)30-17-20(28)26-13-6-5-7-14-26/h9-12H,5-8,13-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,28,27,29,17,7,9,6,10,26,30,16,18,22,8,5,23,11,14,2,12,13,25,15,24,19,21/E:(1,2,3)(6,7)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCCCNNCNCCCOCSCCONCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s14;s21;s22;d23;s23;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H34N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0485 |
Area: | 693.292 |
Solvation: | -4.28383 |
Coulombic: | -37.7159 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.608 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.96 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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