ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5893399

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)C4CCCC4)Cl

Chemical ID:

5893399

Name [?]:

N-[[4-(5-chloro-2-methyl-phenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]cyclopentanecarboxamide

SMILES [?]:

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)C4CCCC4)Cl

InChi [?]:

InChI=1/C24H27ClN4O2S/c1-16-10-11-19(25)13-21(16)29-22(14-26-23(30)18-7-3-4-8-18)27-28-24(29)32-15-17-6-5-9-20(12-17)31-2/h5-6,9-13,18H,3-4,7-8,14-15H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,22,29,30,17,16,28,31,18,3,4,20,6,23,14,2,15,27,5,19,7,9,25,12,32,24,10,11,8,26,21,13/E:(3,4)(7,8)/rA:32nCCCCCCCNCNNCSCCCCCCCOCCNCOCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s24;d25;s25;s27;s28;s29;s27s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇ClN₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2764
Area:	725.986
Solvation:	-3.87323
Coulombic:	-42.3484

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	471.016
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.63
LogP (Chemaxon):	4.74

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