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Chemical ID: 7322090
Chemical ID:
7322090
Name [?]:
2-[[4-ethyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-acetamide
SMILES [?]:
CCC(C)NC(=O)CSc1nnc(n1CC)c2ccco2
InChi [?]:
InChI=1/C14H20N4O2S/c1-4-10(3)15-12(19)9-21-14-17-16-13(18(14)5-2)11-7-6-8-20-11/h6-8,10H,4-5,9H2,1-3H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,16,4,2,15,19,18,20,8,3,17,6,13,10,5,12,11,14,7,21,9/rA:21cCCCCNCOCSCNNCNCCCCCCO/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s13;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N4O2S |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2208 |
Area: | 528.935 |
Solvation: | -3.00255 |
Coulombic: | -40.9731 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 308.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.33 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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