ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7266018

Cc1c(nc2ccccc2n1)CSc3nnc(n3C4CCCCC4)c5ccc(cc5)OC

Chemical ID:

7266018

Name [?]:

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-quinoxaline

SMILES [?]:

Cc1c(nc2ccccc2n1)CSc3nnc(n3C4CCCCC4)c5ccc(cc5)OC

InChi [?]:

InChI=1/C25H27N5OS/c1-17-23(27-22-11-7-6-10-21(22)26-17)16-32-25-29-28-24(18-12-14-20(31-2)15-13-18)30(25)19-8-4-3-5-9-19/h6-7,10-15,19H,3-5,8-9,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,22,21,23,8,7,20,24,9,6,26,30,27,29,12,2,25,19,28,10,5,3,17,14,11,4,16,15,18,31,13/E:(4,5)(8,9)(12,13)(14,15)/rA:32nCCCNCCCCCCNCSCNNCNCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s3;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s22;s19s23;s17;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₅OS
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3016
Area:	670.671
Solvation:	-3.46521
Coulombic:	-32.6898

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.581
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.07
LogP (Chemaxon):	4.82

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