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Chemical ID: 3846870
Chemical ID:
3846870
Name [?]:
2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-propanamide
SMILES [?]:
CC(C(=O)Nc1ccccc1)Sc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)O
InChi [?]:
InChI=1/C24H22N4O3S/c1-16(23(30)25-18-6-4-3-5-7-18)32-24-27-26-22(17-8-12-20(29)13-9-17)28(24)19-10-14-21(31-2)15-11-19/h3-16,29H,1-2H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,25,9,8,10,7,11,27,31,19,23,28,30,20,22,2,26,6,18,29,21,16,3,13,5,15,14,17,32,4,24,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32cCCCONCCCCCCSCNNCNCCCCCCOCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8072 |
Area: | 672.543 |
Solvation: | -5.00638 |
Coulombic: | -57.7229 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.9 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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