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Chemical ID: 7167184
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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