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Chemical ID: 3933784
Chemical ID:
3933784
Name [?]:
ethyl 4-[2-[(5-isopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)C(C)C
InChi [?]:
InChI=1/C19H26N4O3S/c1-5-11-23-17(13(3)4)21-22-19(23)27-12-16(24)20-15-9-7-14(8-10-15)18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,26,27,2,23,16,18,15,19,3,10,25,17,14,11,5,20,8,13,6,7,4,12,21,22,9/E:(3,4)(7,8)(9,10)/rA:27nCCCNCNNCSCCONCCCCCCCOOCCCCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;s5;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8499 |
Area: | 655.851 |
Solvation: | -3.54638 |
Coulombic: | -52.1944 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 390.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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