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Chemical ID: 3945494
Chemical ID:
3945494
Name [?]:
1-[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCCN3CCCCC3
InChi [?]:
InChI=1/C18H26N4OS/c1-15-7-6-8-16(13-15)23-14-17-19-20-18(21(17)2)24-12-11-22-9-4-3-5-10-22/h6-8,13H,3-5,9-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,22,21,23,4,3,5,20,24,18,17,7,9,2,6,10,13,11,12,14,19,8,16/E:(4,5)(9,10)/rA:24nCCCCCCCOCCNNCNCSCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H26N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4822 |
Area: | 587.288 |
Solvation: | -3.20004 |
Coulombic: | -25.9997 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.491 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.83 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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