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Chemical ID: 5837336
Chemical ID:
5837336
Name [?]:
2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cccc4c3cccc4
InChi [?]:
InChI=1/C23H22N4O2S/c1-16-7-5-10-18(13-16)29-14-21-25-26-23(27(21)2)30-15-22(28)24-20-12-6-9-17-8-3-4-11-19(17)20/h3-13H,14-15H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,15,29,28,4,23,3,30,24,5,27,22,7,9,17,2,25,6,26,21,10,18,13,20,11,12,14,19,8,16/rA:30nCCCCCCCOCCNNCNCSCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s28;s25d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1087 |
Area: | 666.5 |
Solvation: | -4.55381 |
Coulombic: | -41.7672 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.92 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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