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Chemical ID: 7215555
Chemical ID:
7215555
Name [?]:
2-[[5-[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-isobutyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCC(C)C)CCn2c(c(c(n2)C)Br)C
InChi [?]:
InChI=1/C17H27BrN6OS/c1-6-23-14(7-8-24-13(5)16(18)12(4)22-24)20-21-17(23)26-10-15(25)19-9-11(2)3/h11H,6-10H2,1-5H3,(H,19,25)
InChi Info:
AuxInfo=1/1/N:1,15,16,24,26,2,17,18,13,9,14,22,20,4,10,21,7,25,12,5,6,23,3,19,11,8/E:(2,3)/rA:26nCCNCNNCSCCONCCCCCCNCCCNCBrC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s14;s4;s17;s18;s19;d20;s21;s19d22;s22;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27BrN6OS |
All Atoms: | 53 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0613 |
Area: | 653.379 |
Solvation: | -3.27321 |
Coulombic: | -35.7832 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 443.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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