Chemical ID: 6446595

CCCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)Br)C)Cc3ccccc3
Chemical ID:
6446595
Name [?]:
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2,6-dimethyl-phenyl)-acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)Br)C)Cc3ccccc3
InChi [?]:
InChI=1/C22H25BrN4OS/c1-4-10-27-19(13-17-8-6-5-7-9-17)25-26-22(27)29-14-20(28)24-21-15(2)11-18(23)12-16(21)3/h5-9,11-12H,4,10,13-14H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,20,22,2,27,26,28,25,29,3,18,16,23,10,19,15,24,17,5,11,14,8,21,13,6,7,4,12,9/E:(2,3)(6,7)(8,9)(11,12)(15,16)/rA:29nCCCNCNNCSCCONCCCCCCCBrCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s15;s5;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H25BrN4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.7264
Area:673.05
Solvation:-3.09983
Coulombic:-33.4871
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:473.43
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.37
LogP (Chemaxon):4.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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