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Chemical ID: 3846874
Chemical ID:
3846874
Name [?]:
2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)Sc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)O
InChi [?]:
InChI=1/C25H24N4O3S/c1-16-4-8-19(9-5-16)26-24(31)17(2)33-25-28-27-23(18-6-12-21(30)13-7-18)29(25)20-10-14-22(32-3)15-11-20/h4-15,17,30H,1-3H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,12,26,3,7,28,32,4,6,20,24,29,31,21,23,2,11,27,5,19,30,22,17,9,14,8,16,15,18,33,10,25,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCCCNCOCCSCNNCNCCCCCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s17;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3766 |
Area: | 696.814 |
Solvation: | -5.04377 |
Coulombic: | -57.5113 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.549 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.34 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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