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Chemical ID: 5157385
Chemical ID:
5157385
Name [?]:
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccccc4OC
InChi [?]:
InChI=1/C24H24N4O3S/c1-3-28-22(15-31-21-14-7-6-13-20(21)30-2)26-27-24(28)32-16-23(29)25-19-12-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15-16H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,32,2,21,20,28,27,15,22,16,19,14,29,26,23,9,17,18,13,30,25,4,10,7,12,5,6,3,11,31,24,8/rA:32nCCNCNNCSCCONCCCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s4;s23;s24;s25;d26;s27;d28;d25s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24N4O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7479 |
Area: | 693.534 |
Solvation: | -6.59042 |
Coulombic: | -48.4092 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.55 |
LogP (Chemaxon): | 3.88 |
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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