ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3847326

Cc1ccc(cc1)OCc2nnc(n2Cc3ccccc3)SCCN4CCOCC4

Chemical ID:

3847326

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2Cc3ccccc3)SCCN4CCOCC4

InChi [?]:

InChI=1/C23H28N4O2S/c1-19-7-9-21(10-8-19)29-18-22-24-25-23(27(22)17-20-5-3-2-4-6-20)30-16-13-26-11-14-28-15-12-26/h2-10H,11-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,17,21,3,7,4,6,26,30,24,27,29,23,15,9,2,16,5,10,13,11,12,25,14,28,8,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:30nCCCCCCCOCCNNCNCCCCCCCSCCNCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;d17;s18;d19;d16s20;s13;s22;s23;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5541
Area:	658.246
Solvation:	-4.90203
Coulombic:	-35.3263

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.56
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.27
LogP (Chemaxon):	3.66

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