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Chemical ID: 5597845
Chemical ID:
5597845
Name [?]:
2-[[4-allyl-5-[(2-isopropyl-5-methyl-phenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILES [?]:
Cc1ccc(c(c1)OCc2nnc(n2CC=C)SCC(=O)c3ccc[nH]3)C(C)C
InChi [?]:
InChI=1/C22H26N4O2S/c1-5-11-26-21(13-28-20-12-16(4)8-9-17(20)15(2)3)24-25-22(26)29-14-19(27)18-7-6-10-23-18/h5-10,12,15,23H,1,11,13-14H2,2-4H3
InChi Info:
AuxInfo=1/0/N:17,28,29,1,16,24,23,3,4,25,15,7,9,19,27,2,5,22,20,6,10,13,26,11,12,14,21,8,18/E:(2,3)/rA:29nCCCCCCCOCCNNCNCCCSCCOCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;d20;s20;d22;s23;d24;s22s25;s5;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.855 |
Area: | 656.383 |
Solvation: | -4.55457 |
Coulombic: | -41.0151 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.534 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.85 |
LogP (Chemaxon): | 3.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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