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Chemical ID: 4789797

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCO4

Chemical ID:

4789797

Name [?]:

2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzo[1,3]dioxol-5-yl-acetamide

SMILES [?]:

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C21H20N4O4S/c1-3-10-25-20(14-4-7-16(27-2)8-5-14)23-24-21(25)30-12-19(26)22-15-6-9-17-18(11-15)29-13-28-17/h3-9,11H,1,10,12-13H2,2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:16,1,15,5,7,23,4,8,24,14,27,18,29,6,22,3,25,26,19,9,12,21,10,11,13,20,2,30,28,17/E:(4,5)(7,8)/rA:30nCOCCCCCCCNNCNCCCSCCONCCCCCCOCO/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;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3534
Area:	647.768
Solvation:	-5.84077
Coulombic:	-57.0578

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.474
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.82
LogP (Chemaxon):	3.47

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