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Chemical ID: 7261159

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4ccc(cn4)Cl

Chemical ID:

7261159

Name [?]:

N-(5-chloro-2-pyridyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4ccc(cn4)Cl

InChi [?]:

InChI=1/C22H24ClN5O2S/c1-30-18-10-7-15(8-11-18)21-26-27-22(28(21)17-5-3-2-4-6-17)31-14-20(29)25-19-12-9-16(23)13-24-19/h7-13,17H,2-6,14H2,1H3,(H,24,25,29)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,5,7,27,4,8,26,29,21,6,28,14,3,25,22,9,12,31,30,24,10,11,13,23,2,20/E:(3,4)(5,6)(7,8)(10,11)/rA:31nCOCCCCCCCNNCNCCCCCCSCCONCCCCCNCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;s16;s17;s14s18;s12;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₅O₂S
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8623
Area:	684.6
Solvation:	-5.25265
Coulombic:	-44.5452

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.977
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.37
LogP (Chemaxon):	4.53

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