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Chemical ID: 5157528

CCc1ccc(cc1)OCc2nnc(n2CC)SCC(=O)Nc3cc(ccc3C)Cl

Chemical ID:

5157528

Name [?]:

N-(5-chloro-2-methyl-phenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCc1ccc(cc1)OCc2nnc(n2CC)SCC(=O)Nc3cc(ccc3C)Cl

InChi [?]:

InChI=1/C22H25ClN4O2S/c1-4-16-7-10-18(11-8-16)29-13-20-25-26-22(27(20)5-2)30-14-21(28)24-19-12-17(23)9-6-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,17,29,2,16,27,4,8,26,5,7,24,10,19,28,3,25,6,23,11,20,14,30,22,12,13,15,21,9,18/E:(7,8)(10,11)/rA:30nCCCCCCCCOCCNNCNCCSCCONCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;s14;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅ClN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.422
Area:	705.892
Solvation:	-4.22532
Coulombic:	-41.4681

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.978
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.38
LogP (Chemaxon):	4.33

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

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Chemical Mix	Source	External ID	Descriptor	Value