Chemical ID: 3850868

CC(C)(C)c1ccc(cc1)c2nnc(n2CCCOC)SCC(=O)N3CCCCC3
Chemical ID:
3850868
Name [?]:
2-[[4-(3-methoxypropyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2CCCOC)SCC(=O)N3CCCCC3
InChi [?]:
InChI=1/C23H34N4O2S/c1-23(2,3)19-11-9-18(10-12-19)21-24-25-22(27(21)15-8-16-29-4)30-17-20(28)26-13-6-5-7-14-26/h9-12H,5-8,13-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,28,27,29,17,7,9,6,10,26,30,16,18,22,8,5,23,11,14,2,12,13,25,15,24,19,21/E:(1,2,3)(6,7)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCCCNNCNCCCOCSCCONCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s14;s21;s22;d23;s23;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H34N4O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.0485
Area:693.292
Solvation:-4.28383
Coulombic:-37.7159
Bond Count [?]
All:32
Single:26
Double:6
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:430.608
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.96
LogP (Chemaxon):3.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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