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Chemical ID: 7297014
Chemical ID:
7297014
Name [?]:
N-(4-acetylphenyl)-2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C3CCCCC3
InChi [?]:
InChI=1/C21H26N4O2S/c1-3-13-25-20(17-7-5-4-6-8-17)23-24-21(25)28-14-19(27)22-18-11-9-16(10-12-18)15(2)26/h3,9-12,17H,1,4-8,13-14H2,2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:22,1,21,26,25,27,24,28,5,9,6,8,20,13,2,4,23,7,11,18,15,10,17,16,19,3,12,14/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCOCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O2S |
All Atoms: | 54 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3239 |
Area: | 647.739 |
Solvation: | -3.86961 |
Coulombic: | -41.2697 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.523 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.18 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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