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Chemical ID: 3846573
Chemical ID:
3846573
Name [?]:
2-[[4-(3-dimethylaminopropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nnc(n2CCCN(C)C)c3ccncc3
InChi [?]:
InChI=1/C22H28N6OS/c1-4-17-6-8-19(9-7-17)24-20(29)16-30-22-26-25-21(18-10-12-23-13-11-18)28(22)15-5-14-27(2)3/h6-13H,4-5,14-16H2,1-3H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,23,24,2,20,4,8,5,7,26,30,27,29,21,19,12,3,25,6,10,17,14,28,9,16,15,22,18,11,13/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCNCOCSCNNCNCCCNCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s22;s22;s17;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N6OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9746 |
Area: | 686.646 |
Solvation: | -4.19152 |
Coulombic: | -41.8955 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.39 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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