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Chemical ID: 3847328

Cc1ccc(cc1)OCc2nnc(n2Cc3ccccc3)SCC(=O)N4CCCCC4

Chemical ID:

3847328

Name [?]:

2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2Cc3ccccc3)SCC(=O)N4CCCCC4

InChi [?]:

InChI=1/C24H28N4O2S/c1-19-10-12-21(13-11-19)30-17-22-25-26-24(28(22)16-20-8-4-2-5-9-20)31-18-23(29)27-14-6-3-7-15-27/h2,4-5,8-13H,3,6-7,14-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,29,18,20,28,30,17,21,3,7,4,6,27,31,15,9,23,2,16,5,10,24,13,11,12,26,14,25,8,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCCCOCCNNCNCCCCCCCSCCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;d17;s18;d19;d16s20;s13;s22;s23;d24;s24;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2858
Area:	668.002
Solvation:	-4.4143
Coulombic:	-37.7406

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.571
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.8
LogP (Chemaxon):	3.84

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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