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Chemical ID: 3874745
Chemical ID:
3874745
Name [?]:
2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnc(n1c2ccccc2OC)c3ccco3
InChi [?]:
InChI=1/C19H22N4O3S/c1-19(2,3)20-16(24)12-27-18-22-21-17(15-10-7-11-26-15)23(18)13-8-5-6-9-14(13)25-4/h5-11H,12H2,1-4H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,22,17,18,25,16,19,24,26,8,15,20,23,6,13,10,2,5,12,11,14,7,21,27,9/E:(1,2,3)/rA:27nCCCCNCOCSCNNCNCCCCCCOCCCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s13;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1448 |
Area: | 599.485 |
Solvation: | -4.84235 |
Coulombic: | -47.8217 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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