Chemical ID: 6183068

CC(C)(C)c1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4
Chemical ID:
6183068
Name [?]:
N-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4
InChi [?]:
InChI=1/C28H28N4O2S/c1-28(2,3)22-16-14-21(15-17-22)26(34)29-18-25-30-31-27(32(25)23-12-8-5-9-13-23)35-19-24(33)20-10-6-4-7-11-20/h4-17H,18-19H2,1-3H3,(H,29,34)
InChi Info:
AuxInfo=1/1/N:1,3,4,33,23,32,34,22,24,31,35,21,25,7,9,6,10,14,27,30,8,5,20,28,15,11,18,2,13,16,17,19,29,12,26/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:35nCCCCCCCCCCCONCCNNCNCCCCCCSCCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28N4O2S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:15.3251
Area:763.471
Solvation:-3.76165
Coulombic:-45.7605
Bond Count [?]
All:38
Single:25
Double:13
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:484.614
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:7.67
LogP (Chemaxon):4.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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