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Chemical ID: 3954254
Chemical ID:
3954254
Name [?]:
2-[[5-(benzo[1,3]dioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnc(n1C2CCCCC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H30N4O3S/c1-22(2,3)23-20(27)13-30-21-25-24-19(26(21)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)29-14-28-17/h9-11,16H,4-8,12-14H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,17,19,16,20,23,24,27,21,8,29,22,15,25,26,13,6,10,2,5,12,11,14,7,30,28,9/E:(1,2,3)(5,6)(7,8)/rA:30nCCCCNCOCSCNNCNCCCCCCCCCCCCCOCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s18;s15s19;s13;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9455 |
Area: | 646.03 |
Solvation: | -4.20529 |
Coulombic: | -49.1406 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.66 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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