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Chemical ID: 7167184

CCn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)OC(F)F

Chemical ID:

7167184

Name [?]:

2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)OC(F)F

InChi [?]:

InChI=1/C21H19F2N3O4S/c1-2-26-19(13-3-6-15(7-4-13)30-20(22)23)24-25-21(26)31-12-16(27)14-5-8-17-18(11-14)29-10-9-28-17/h3-8,11,20H,2,9-10,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,23,27,13,24,26,14,20,19,17,9,22,12,25,10,15,16,4,29,7,30,31,5,6,3,11,21,18,28,8/E:(3,4)(6,7)(22,23)/rA:31nCCNCNNCSCCOCCCCCCOCCOCCCCCCOCFF/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s4;s22;d23;s24;d25;d22s26;s25;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉F₂N₃O₄S
All Atoms:	50
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	9.76089
Area:	640.538
Solvation:	-6.25256
Coulombic:	-56.1719

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.79
LogP (Chemaxon):	None

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