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Chemical ID: 4788893

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)COc3ccc(cc3)Cl

Chemical ID:

4788893

Name [?]:

N-(4-acetamidophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H22ClN5O3S/c1-3-27-19(12-30-18-10-4-15(22)5-11-18)25-26-21(27)31-13-20(29)24-17-8-6-16(7-9-17)23-14(2)28/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,22,2,27,29,15,17,14,18,26,30,23,9,20,28,16,13,25,4,10,7,31,19,12,5,6,3,21,11,24,8/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCCNCNNCSCCONCCCCCCNCOCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s4;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.094
Area:	714.516
Solvation:	-5.76892
Coulombic:	-58.5711

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	459.95
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.09
LogP (Chemaxon):	2.98

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