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Chemical ID: 3933705
Chemical ID:
3933705
Name [?]:
2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)C(C)C)C
InChi [?]:
InChI=1/C18H26N4OS/c1-6-14-10-8-9-13(5)16(14)19-15(23)11-24-18-21-20-17(12(3)4)22(18)7-2/h8-10,12H,6-7,11H2,1-5H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,2,19,5,6,4,12,21,7,3,10,8,17,14,9,16,15,18,11,13/E:(3,4)/rA:24nCCCCCCCCNCOCSCNNCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H26N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5592 |
Area: | 574.298 |
Solvation: | -2.79825 |
Coulombic: | -32.5774 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 346.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.7 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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