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Chemical ID: 4609330
Chemical ID:
4609330
Name [?]:
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-N-phenyl-acetamide
SMILES [?]:
CCCCc1nnc(n1N)SCC(=O)N(c2ccccc2)C(C)C
InChi [?]:
InChI=1/C17H25N5OS/c1-4-5-11-15-19-20-17(22(15)18)24-12-16(23)21(13(2)3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,2,3,19,18,20,17,21,4,12,22,16,5,13,8,10,6,7,15,9,14,11/E:(2,3)(7,8)(9,10)/rA:24nCCCCCNNCNNSCCONCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s9;s8;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s15;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N5OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3662 |
Area: | 587.842 |
Solvation: | -3.32984 |
Coulombic: | -38.5028 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 347.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.29 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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