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Chemical ID: 3848285
Chemical ID:
3848285
Name [?]:
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)O
InChi [?]:
InChI=1/C24H22N4O3S/c1-31-21-13-9-19(10-14-21)25-22(30)16-32-24-27-26-23(18-7-11-20(29)12-8-18)28(24)15-17-5-3-2-4-6-17/h2-14,29H,15-16H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,27,31,5,7,28,30,4,8,19,12,20,26,6,29,3,10,17,14,9,16,15,18,32,11,2,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCOCCCCCCNCOCSCNNCNCCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s17;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5774 |
Area: | 676.404 |
Solvation: | -5.33272 |
Coulombic: | -57.5324 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.54 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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