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Chemical ID: 4788928

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCCO4

Chemical ID:

4788928

Name [?]:

2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)acetamide

SMILES [?]:

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C22H22N4O4S/c1-3-10-26-21(15-4-7-17(28-2)8-5-15)24-25-22(26)31-14-20(27)23-16-6-9-18-19(13-16)30-12-11-29-18/h3-9,13H,1,10-12,14H2,2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:16,1,15,5,7,23,4,8,24,14,30,29,27,18,6,22,3,25,26,19,9,12,21,10,11,13,20,2,31,28,17/E:(4,5)(7,8)/rA:31nCOCCCCCCCNNCNCCCSCCONCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7306
Area:	662.689
Solvation:	-5.8366
Coulombic:	-57.2249

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.501
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.68
LogP (Chemaxon):	3.1

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