Chemical ID: 5124523

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)C4CCCCC4
Chemical ID:
5124523
Name [?]:
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)C4CCCCC4
InChi [?]:
InChI=1/C24H28N4O2S/c1-2-30-21-15-13-19(14-16-21)25-22(29)17-31-24-27-26-23(18-9-5-3-6-10-18)28(24)20-11-7-4-8-12-20/h4,7-8,11-16,18H,2-3,5-6,9-10,17H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,29,23,28,30,22,24,27,31,21,25,6,8,5,9,13,26,7,20,4,11,18,15,10,17,16,19,12,3,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCCOCCCCCCNCOCSCNNCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H28N4O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.2642
Area:689.873
Solvation:-3.98257
Coulombic:-40.9031
Bond Count [?]
All:34
Single:25
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:436.571
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.63
LogP (Chemaxon):4.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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