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Chemical ID: 5302198
Chemical ID:
5302198
Name [?]:
2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-isopropylphenyl)-acetamide
SMILES [?]:
CC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H23ClN4OS/c1-4-13-27-21(17-5-9-18(23)10-6-17)25-26-22(27)29-14-20(28)24-19-11-7-16(8-12-19)15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:22,1,3,21,24,28,5,9,25,27,6,8,20,13,2,4,23,26,7,11,18,15,29,10,17,16,19,12,14/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCCCNCOCSCNNCNCCCCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9204 |
Area: | 673.707 |
Solvation: | -2.92232 |
Coulombic: | -36.7024 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.963 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.17 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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