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Chemical ID: 7337396
Chemical ID:
7337396
Name [?]:
2-[[5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILES [?]:
c1cc(ccc1OCc2[nH]c(nn2)SCC(=O)NCC(F)(F)F)Br
InChi [?]:
InChI=1/C13H12BrF3N4O2S/c14-8-1-3-9(4-2-8)23-5-10-19-12(21-20-10)24-6-11(22)18-7-13(15,16)17/h1-4H,5-7H2,(H,18,22)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,8,15,19,3,6,9,16,11,20,24,21,22,23,18,10,13,12,17,7,14/E:(1,2)(3,4)(15,16,17)/rA:24nCCCCCCOCCNCNNSCCONCCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;d9s12;s11;s14;s15;d16;s16;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12BrF3N4O2S |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60657 |
Area: | 572.001 |
Solvation: | -4.69345 |
Coulombic: | -61.9308 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.225 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.57 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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