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Chemical ID: 7313053

COc1ccc(cc1)c2nnc(n2CCc3ccccc3)SCC(=O)c4ccc5c(c4)OCO5

Chemical ID:

7313053

Name [?]:

1-benzo[1,3]dioxol-5-yl-2-[[5-(4-methoxyphenyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

COc1ccc(cc1)c2nnc(n2CCc3ccccc3)SCC(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C26H23N3O4S/c1-31-21-10-7-19(8-11-21)25-27-28-26(29(25)14-13-18-5-3-2-4-6-18)34-16-22(30)20-9-12-23-24(15-20)33-17-32-23/h2-12,15H,13-14,16-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,17,21,5,7,27,4,8,28,15,14,31,23,33,16,6,26,3,24,29,30,9,12,10,11,13,25,2,34,32,22/E:(3,4)(5,6)(7,8)(10,11)/rA:34nCOCCCCCCCNNCNCCCCCCCCSCCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s12;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₃O₄S
All Atoms:	57
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.729
Area:	711.303
Solvation:	-6.05359
Coulombic:	-45.5078

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.545
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.66
LogP (Chemaxon):	4.74

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