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Chemical ID: 7322633

CCCC(C)NC(=O)CSc1nnc(n1C2CCCCC2)c3cc(c(c(c3)OC)OC)OC

Chemical ID:

7322633

Name [?]:

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

SMILES [?]:

CCCC(C)NC(=O)CSc1nnc(n1C2CCCCC2)c3cc(c(c(c3)OC)OC)OC

InChi [?]:

InChI=1/C24H36N4O4S/c1-6-10-16(2)25-21(29)15-33-24-27-26-23(28(24)18-11-8-7-9-12-18)17-13-19(30-3)22(32-5)20(14-17)31-4/h13-14,16,18H,6-12,15H2,1-5H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,5,29,33,31,2,19,18,20,3,17,21,27,23,9,4,22,16,26,24,7,25,14,11,6,13,12,15,8,28,32,30,10/E:(3,4)(8,9)(11,12)(13,14)(19,20)(30,31)/rA:33cCCCCCNCOCSCNNCNCCCCCCCCCCCCOCOCOC/rB:s1;s2;s3;s4;s4;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s16s20;s14;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s24;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₆N₄O₄S
All Atoms:	69
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2017
Area:	722.32
Solvation:	-6.85632
Coulombic:	-55.2219

Bond Count [?]

All:	35
Single:	29
Double:	6
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	476.633
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.95
LogP (Chemaxon):	3.59

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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