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Chemical ID: 5406216

Cc1ccccc1NC(=O)CSc2nnc(n2C)C(CO)NC(=O)c3ccc(cc3)OC

Chemical ID:

5406216

Name [?]:

N-[2-hydroxy-1-[4-methyl-5-(o-tolylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-ethyl]-4-methoxy-benzamide

SMILES [?]:

Cc1ccccc1NC(=O)CSc2nnc(n2C)C(CO)NC(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C22H25N5O4S/c1-14-6-4-5-7-17(14)23-19(29)13-32-22-26-25-20(27(22)2)18(12-28)24-21(30)15-8-10-16(31-3)11-9-15/h4-11,18,28H,12-13H2,1-3H3,(H,23,29)(H,24,30)

InChi Info:

AuxInfo=1/1/N:1,18,32,4,5,3,6,26,30,27,29,20,11,2,25,28,7,19,9,16,23,13,8,22,15,14,17,21,10,24,31,12/E:(8,9)(10,11)/rA:32cCCCCCCCNCOCSCNNCNCCCONCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3404
Area:	712.669
Solvation:	-6.47632
Coulombic:	-77.6062

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	455.531
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.24
LogP (Chemaxon):	1.26

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