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Chemical ID: 5887508
Chemical ID:
5887508
Name [?]:
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)CCCSc2nnc(n2c3ccccc3)Cc4ccccc4
InChi [?]:
InChI=1/C29H32N4O3S/c1-35-25-16-15-23(20-26(25)36-2)17-18-30-28(34)14-9-19-37-29-32-31-27(21-22-10-5-3-6-11-22)33(29)24-12-7-4-8-13-24/h3-8,10-13,15-16,20H,9,14,17-19,21H2,1-2H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,10,35,28,34,36,27,29,17,33,37,26,30,16,5,4,11,12,18,7,31,32,6,25,3,8,23,14,20,13,22,21,24,15,2,9,19/E:(5,6)(7,8)(10,11)(12,13)/rA:37nCOCCCCCCOCCCNCOCCCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;s23;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N4O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4212 |
Area: | 813.435 |
Solvation: | -6.91471 |
Coulombic: | -48.8017 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 516.656 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.49 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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