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Chemical ID: 5299822

c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc5c(c4)OCCO5

Chemical ID:

5299822

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C24H20N4O3S/c29-22(25-18-11-12-20-21(15-18)31-14-13-30-20)16-32-24-27-26-23(17-7-3-1-4-8-17)28(24)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,15,2,6,14,16,3,5,13,17,24,25,31,30,28,19,4,23,12,26,27,20,7,10,22,8,9,11,21,32,29,18/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCCCCCCCNNCNCCCCCCSCCONCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s10;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;s30;s26s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.092
Area:	660.915
Solvation:	-4.43086
Coulombic:	-50.9282

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	444.507
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.72
LogP (Chemaxon):	4.02

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