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Chemical ID: 5694649
Chemical ID:
5694649
Name [?]:
2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetamide
SMILES [?]:
CCCNC(=O)CSc1nnc(n1CC=C)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C20H28N4OS/c1-6-12-21-17(25)14-26-19-23-22-18(24(19)13-7-2)15-8-10-16(11-9-15)20(3,4)5/h7-11H,2,6,12-14H2,1,3-5H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,16,24,25,26,2,15,18,22,19,21,3,14,7,17,20,5,12,9,23,4,11,10,13,6,8/E:(3,4,5)(8,9)(10,11)/rA:26nCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1762 |
Area: | 630.187 |
Solvation: | -2.57849 |
Coulombic: | -36.9072 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 372.529 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.18 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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