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Chemical ID: 7295244

Cc1ccc(cc1)NC(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)OC

Chemical ID:

7295244

Name [?]:

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H28N4O2S/c1-17-8-12-19(13-9-17)25-22(29)16-31-24-27-26-23(18-10-14-21(30-2)15-11-18)28(24)20-6-4-3-5-7-20/h8-15,20H,3-7,16H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,31,21,20,22,19,23,3,7,25,29,4,6,26,28,11,2,24,5,18,27,9,16,13,8,15,14,17,10,30,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCCCNCOCSCNNCNCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s21;s18s22;s16;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₂S
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6773
Area:	671.833
Solvation:	-4.11848
Coulombic:	-41.5955

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.571
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.71
LogP (Chemaxon):	5.1

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