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Chemical ID: 3932629
Chemical ID:
3932629
Name [?]:
N-(2,6-dimethylphenyl)-2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
CCCn1c(nnc1SC(C)C(=O)Nc2c(cccc2C)C)c3ccncc3
InChi [?]:
InChI=1/C21H25N5OS/c1-5-13-26-19(17-9-11-22-12-10-17)24-25-21(26)28-16(4)20(27)23-18-14(2)7-6-8-15(18)3/h6-12,16H,5,13H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,21,22,11,2,18,19,17,24,28,25,27,3,20,16,10,23,15,5,12,8,26,14,6,7,4,13,9/E:(2,3)(7,8)(9,10)(11,12)(14,15)/rA:28cCCCNCNNCSCCCONCCCCCCCCCCCNCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s16;s5;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N5OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.17 |
Area: | 620.542 |
Solvation: | -3.34356 |
Coulombic: | -38.0772 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.8 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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