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Chemical ID: 5925179
Chemical ID:
5925179
Name [?]:
4-[[5-(3-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-pyridyl)ethyl]butanamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCCCC(=O)NCCc3ccccn3)c4cccc(c4)OC
InChi [?]:
InChI=1/C27H29N5O2S/c1-20-11-13-23(14-12-20)32-26(21-7-5-9-24(19-21)34-2)30-31-27(32)35-18-6-10-25(33)29-17-15-22-8-3-4-16-28-22/h3-5,7-9,11-14,16,19H,6,10,15,17-18H2,1-2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,35,24,25,30,15,29,23,31,16,3,7,4,6,21,26,20,14,33,2,28,22,5,32,17,9,12,27,19,10,11,8,18,34,13/E:(11,12)(13,14)/rA:35nCCCCCCCNCNNCSCCCCONCCCCCCCNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s9;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29N5O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3855 |
Area: | 775.349 |
Solvation: | -4.99819 |
Coulombic: | -46.0874 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.618 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.3 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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