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Chemical ID: 7530201
Chemical ID:
7530201
Name [?]:
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NC2CC2)c3ccccc3Br
InChi [?]:
InChI=1/C15H17BrN4OS/c1-2-20-14(11-5-3-4-6-12(11)16)18-19-15(20)22-9-13(21)17-10-7-8-10/h3-6,10H,2,7-9H2,1H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,14,15,9,13,16,21,10,4,7,22,12,5,6,3,11,8/E:(7,8)/rA:22nCCNCNNCSCCONCCCCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s13s14;s4;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17BrN4OS |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.944 |
Area: | 542.78 |
Solvation: | -2.62552 |
Coulombic: | -33.813 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.73 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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