Chemical ID: 5303891

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccc(cc3)C
Chemical ID:
5303891
Name [?]:
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccc(cc3)C
InChi [?]:
InChI=1/C24H30N4O2S/c1-5-18(4)19-9-11-20(12-10-19)25-23(29)16-31-24-27-26-22(28(24)6-2)15-30-21-13-7-17(3)8-14-21/h7-14,18H,5-6,15-16H2,1-4H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,22,31,4,2,21,27,29,6,10,7,9,26,30,23,14,28,3,5,8,25,19,12,16,11,18,17,20,13,24,15/E:(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCCCNCOCSCNNCNCCCOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s19;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H30N4O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:13.6352
Area:718.096
Solvation:-4.31716
Coulombic:-41.828
Bond Count [?]
All:33
Single:24
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:438.587
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:7.05
LogP (Chemaxon):5.19

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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