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Chemical ID: 5887634

Cc1ccc(cc1)c2nnc(n2c3ccccc3)SCCCCC(=O)N4CCC(CC4)C

Chemical ID:

5887634

Name [?]:

1-(4-methyl-1-piperidyl)-5-[[4-phenyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2c3ccccc3)SCCCCC(=O)N4CCC(CC4)C

InChi [?]:

InChI=1/C26H32N4OS/c1-20-11-13-22(14-12-20)25-27-28-26(30(25)23-8-4-3-5-9-23)32-19-7-6-10-24(31)29-17-15-21(2)16-18-29/h3-5,8-9,11-14,21H,6-7,10,15-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,16,15,17,22,21,14,18,23,3,7,4,6,28,30,27,31,20,2,29,5,13,24,8,11,9,10,26,12,25,19/E:(4,5)(8,9)(11,12)(13,14)(15,16)(17,18)/rA:32nCCCCCCCCNNCNCCCCCCSCCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;s21;s22;s23;d24;s24;s26;s27;s28;s29;s26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₄OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2225
Area:	716.843
Solvation:	-2.6986
Coulombic:	-31.7468

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	448.625
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.56
LogP (Chemaxon):	5.36

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value