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Chemical ID: 5679548

C=CCn1c(nnc1SCC(=O)c2ccc(cc2)N(=O)=O)c3ccc4c(c3)OCO4

Chemical ID:

5679548

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)c2ccc(cc2)N(=O)=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C20H16N4O5S/c1-2-9-23-19(14-5-8-17-18(10-14)29-12-28-17)21-22-20(23)30-11-16(25)13-3-6-15(7-4-13)24(26)27/h2-8,10H,1,9,11-12H2

InChi Info:

AuxInfo=1/0/N:1,2,14,18,23,15,17,24,3,27,10,29,13,22,16,11,25,26,5,8,6,7,4,19,12,20,21,30,28,9/E:(3,4)(6,7)(26,27)/CRV:24.5/rA:30nCCCNCNNCSCCOCCCCCCNOOCCCCCCOCO/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;d19;s5;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₄O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.81693
Area:	640.832
Solvation:	-10.2039
Coulombic:	-49.1666

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.431
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.38
LogP (Chemaxon):	3.66

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