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Chemical ID: 4887002
Chemical ID:
4887002
Name [?]:
N-[4-[2-[[4-amino-5-(3-isopropoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminophenyl]acetamide
SMILES [?]:
CC(C)Oc1cccc(c1)c2nnc(n2N)SCC(=O)Nc3ccc(cc3)NC(=O)C
InChi [?]:
InChI=1/C21H24N6O3S/c1-13(2)30-18-6-4-5-15(11-18)20-25-26-21(27(20)22)31-12-19(29)24-17-9-7-16(8-10-17)23-14(3)28/h4-11,13H,12,22H2,1-3H3,(H,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,3,31,7,8,6,24,26,23,27,10,18,2,29,9,25,22,5,19,11,14,16,28,21,12,13,15,30,20,4,17/E:(1,2)(7,8)(9,10)/rA:31nCCCOCCCCCCCNNCNNSCCONCCCCCCNCOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N6O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5732 |
Area: | 695.406 |
Solvation: | -5.81189 |
Coulombic: | -68.6997 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.52 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.34 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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