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Chemical ID: 4135056
Chemical ID:
4135056
Name [?]:
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)-acetamide
SMILES [?]:
CC(C)(C)c1nnc(n1N)SCC(=O)Nc2ccc(cc2)Br
InChi [?]:
InChI=1/C14H18BrN5OS/c1-14(2,3)12-18-19-13(20(12)16)22-8-11(21)17-10-6-4-9(15)5-7-10/h4-7H,8,16H2,1-3H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,20,17,21,12,19,16,13,5,8,2,22,10,15,6,7,9,14,11/E:(1,2,3)(4,5)(6,7)/rA:22nCCCCCNNCNNSCCONCCCCCCBr/rB:s1;s2;s2;s2;d5;s6;d7;s5s8;s9;s8;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18BrN5OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.529 |
Area: | 542.276 |
Solvation: | -3.02791 |
Coulombic: | -42.7343 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.296 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.42 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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