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Chemical ID: 3855351

CCOC(=O)c1cccc(c1)NC(=O)CSc2nnc(n2CCCOC)c3ccncc3

Chemical ID:

3855351

Name [?]:

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

SMILES [?]:

CCOC(=O)c1cccc(c1)NC(=O)CSc2nnc(n2CCCOC)c3ccncc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,26,2,8,23,7,9,28,32,29,31,22,24,11,15,27,6,10,13,20,4,17,30,12,19,18,21,14,5,25,3,16/E:(8,9)(10,11)/rA:32nCCOCOCCCCCCNCOCSCNNCNCCCOCCCCNCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;s23;s24;s25;s20;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9138
Area:	725.743
Solvation:	-6.22978
Coulombic:	-63.3838

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	455.531
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.81
LogP (Chemaxon):	1.76

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