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Chemical ID: 7527155

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)COc3cc(cc(c3)C)C

Chemical ID:

7527155

Name [?]:

ethyl 4-[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)COc3cc(cc(c3)C)C

InChi [?]:

InChI=1/C24H28N4O4S/c1-5-28-21(14-32-20-12-16(3)11-17(4)13-20)26-27-24(28)33-15-22(29)25-19-9-7-18(8-10-19)23(30)31-6-2/h7-13H,5-6,14-15H2,1-4H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,23,32,33,2,22,15,17,14,18,29,31,27,24,9,30,28,16,13,26,4,10,19,7,12,5,6,3,11,20,21,25,8/E:(3,4)(7,8)(9,10)(12,13)(16,17)/rA:33nCCNCNNCSCCONCCCCCCCOOCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s4;s24;s25;s26;d27;s28;d29;d26s30;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₄S
All Atoms:	61
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	13.7323
Area:	754.429
Solvation:	-5.12845
Coulombic:	-60.0416

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.87
LogP (Chemaxon):	None

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