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Chemical ID: 7417974
Chemical ID:
7417974
Name [?]:
N-(2-benzoylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2C(=O)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C25H22N4O2S/c1-2-29-24(19-13-7-4-8-14-19)27-28-25(29)32-17-22(30)26-21-16-10-9-15-20(21)23(31)18-11-5-3-6-12-18/h3-16H,2,17H2,1H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,2,24,30,23,25,29,31,16,15,22,26,28,32,17,14,9,21,27,18,13,10,19,4,7,12,5,6,3,11,20,8/E:(5,6)(7,8)(11,12)(13,14)/rA:32nCCNCNNCSCCONCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s4;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N4O2S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5395 |
Area: | 680.109 |
Solvation: | -3.46323 |
Coulombic: | -45.2896 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.94 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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