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Chemical ID: 6443737
Chemical ID:
6443737
Name [?]:
N-(3,4-dimethylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)C(C)Sc2nnc(n2c3ccccc3)COc4ccc(cc4)OC
InChi [?]:
InChI=1/C27H28N4O3S/c1-18-10-11-21(16-19(18)2)28-26(32)20(3)35-27-30-29-25(31(27)22-8-6-5-7-9-22)17-34-24-14-12-23(33-4)13-15-24/h5-16,20H,17H2,1-4H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,8,13,35,23,22,24,21,25,3,4,30,32,29,33,6,26,2,7,12,5,20,31,28,18,10,15,9,17,16,19,11,34,27,14/E:(6,7)(8,9)(12,13)(14,15)/rA:35cCCCCCCCCNCOCCSCNNCNCCCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s12;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1532 |
Area: | 752.039 |
Solvation: | -5.64774 |
Coulombic: | -48.7401 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.86 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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