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Chemical ID: 7215539
Chemical ID:
7215539
Name [?]:
N-allyl-2-[[5-[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCC=C)CCn2c(c(c(n2)C)Br)C
InChi [?]:
InChI=1/C16H23BrN6OS/c1-5-8-18-14(24)10-25-16-20-19-13(22(16)6-2)7-9-23-12(4)15(17)11(3)21-23/h5H,1,6-10H2,2-4H3,(H,18,24)
InChi Info:
AuxInfo=1/1/N:15,1,23,25,14,2,16,13,17,9,21,19,4,10,20,7,24,12,5,6,22,3,18,11,8/rA:25nCCNCNNCSCCONCCCCCNCCCNCBrC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s4;s16;s17;s18;d19;s20;s18d21;s21;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23BrN6OS |
All Atoms: | 48 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4308 |
Area: | 630.077 |
Solvation: | -3.32117 |
Coulombic: | -36.6658 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.6 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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