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Chemical ID: 5384132
Chemical ID:
5384132
Name [?]:
2-[[4-allyl-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3cccc4c3cccc4
InChi [?]:
InChI=1/C26H26N4O2S/c1-4-14-30-24(16-32-23-13-12-18(2)15-19(23)3)28-29-26(30)33-17-25(31)27-22-11-7-9-20-8-5-6-10-21(20)22/h4-13,15H,1,14,16-17H2,2-3H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:18,1,8,17,32,31,26,33,27,30,25,3,4,16,7,10,20,2,6,28,29,24,5,11,21,14,23,12,13,15,22,9,19/rA:33nCCCCCCCCOCCNNCNCCCSCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2347 |
Area: | 712.371 |
Solvation: | -4.57453 |
Coulombic: | -43.3614 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.576 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.76 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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