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Chemical ID: 5302944

CCOc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(c(c3)O)O)c4ccccc4Cl

Chemical ID:

5302944

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(c(c3)O)O)c4ccccc4Cl

InChi [?]:

InChI=1/C24H20ClN3O4S/c1-2-32-17-10-8-16(9-11-17)28-23(18-5-3-4-6-19(18)25)26-27-24(28)33-14-22(31)15-7-12-20(29)21(30)13-15/h3-13,29-30H,2,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,29,30,28,31,20,6,8,5,9,21,24,16,19,7,4,27,32,22,23,17,11,14,33,12,13,10,26,25,18,3,15/E:(8,9)(10,11)/rA:33nCCOCCCCCCNCNNCSCCOCCCCCCOOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s22;s11;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4237
Area:	713.15
Solvation:	-6.40501
Coulombic:	-60.5371

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	481.952
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.26
LogP (Chemaxon):	4.73

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