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Chemical ID: 4482517
Chemical ID:
4482517
Name [?]:
2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentyl-acetamide
SMILES [?]:
COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)NC3CCCC3
InChi [?]:
InChI=1/C19H24N4O2S/c1-3-12-23-18(14-8-10-16(25-2)11-9-14)21-22-19(23)26-13-17(24)20-15-6-4-5-7-15/h3,8-11,15H,1,4-7,12-13H2,2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:16,1,15,24,25,23,26,5,7,4,8,14,18,6,22,3,19,9,12,21,10,11,13,20,2,17/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCOCCCCCCCNNCNCCCSCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1891 |
Area: | 603.316 |
Solvation: | -3.89379 |
Coulombic: | -42.4652 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.486 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.75 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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