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Chemical ID: 5548957
Chemical ID:
5548957
Name [?]:
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)-ethanone
SMILES [?]:
CCc1ccc(cc1)C(=O)CSc2nnc(n2Cc3ccccc3)C
InChi [?]:
InChI=1/C20H21N3OS/c1-3-16-9-11-18(12-10-16)19(24)14-25-20-22-21-15(2)23(20)13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,22,21,23,20,24,4,8,5,7,18,11,16,3,19,6,9,13,15,14,17,10,12/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCCCCCCOCSCNNCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5144 |
Area: | 579.904 |
Solvation: | -2.98318 |
Coulombic: | -21.9469 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.01 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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