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Chemical ID: 5479697

CC1CCCCC1n2c(nnc2SCC(=O)c3ccc(cc3O)O)c4ccc(cc4)OC

Chemical ID:

5479697

Name [?]:

1-(2,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

CC1CCCCC1n2c(nnc2SCC(=O)c3ccc(cc3O)O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H27N3O4S/c1-15-5-3-4-6-20(15)27-23(16-7-10-18(31-2)11-8-16)25-26-24(27)32-14-22(30)19-12-9-17(28)13-21(19)29/h7-13,15,20,28-29H,3-6,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,4,5,3,6,26,30,19,27,29,18,21,14,2,25,20,28,17,7,22,15,9,12,10,11,8,24,23,16,31,13/E:(7,8)(10,11)/rA:32cCCCCCCCNCNNCSCCOCCCCCCOOCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s9;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	9.7824
Area:	643.785
Solvation:	-6.31223
Coulombic:	-59.3185

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.555
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.77
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