Chemical ID: 4135056

CC(C)(C)c1nnc(n1N)SCC(=O)Nc2ccc(cc2)Br
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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