ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5547637

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)C(C)Oc3ccccc3

Chemical ID:

5547637

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)C(C)Oc3ccccc3

InChi [?]:

InChI=1/C23H26N4O4S/c1-4-27-21(16(3)31-19-9-7-6-8-10-19)25-26-23(27)32-15-20(28)24-18-13-11-17(12-14-18)22(29)30-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,23,25,2,22,30,29,31,28,32,15,17,14,18,9,24,16,13,27,10,4,19,7,12,5,6,3,11,20,21,26,8/E:(7,8)(9,10)(11,12)(13,14)/rA:32cCCNCNNCSCCONCCCCCCCOOCCCCOCCCCCC/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;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9949
Area:	720.428
Solvation:	-5.01577
Coulombic:	-61.1215

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	454.543
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.52
LogP (Chemaxon):	3.56

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