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Chemical ID: 7296220

COc1ccc(cc1OC)c2nnc(n2C3CCCCC3)SCC(=O)NC4CCCCC4

Chemical ID:

7296220

Name [?]:

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

SMILES [?]:

COc1ccc(cc1OC)c2nnc(n2C3CCCCC3)SCC(=O)NC4CCCCC4

InChi [?]:

InChI=1/C24H34N4O3S/c1-30-20-14-13-17(15-21(20)31-2)23-26-27-24(28(23)19-11-7-4-8-12-19)32-16-22(29)25-18-9-5-3-6-10-18/h13-15,18-19H,3-12,16H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,10,30,19,29,31,18,20,28,32,17,21,5,4,7,23,6,27,16,3,8,24,11,14,26,12,13,15,25,2,9,22/E:(5,6)(7,8)(9,10)(11,12)/rA:32nCOCCCCCCOCCNNCNCCCCCCSCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s16s20;s14;s22;s23;d24;s24;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₄N₄O₃S
All Atoms:	66
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.634
Area:	700.118
Solvation:	-5.86892
Coulombic:	-48.182

Bond Count [?]

All:	35
Single:	29
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	458.618
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.18
LogP (Chemaxon):	3.8

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