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Chemical ID: 5297259

c1cc(oc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4ccc(cc4)F

Chemical ID:

5297259

Name [?]:

2-[[4-(4-chlorophenyl)-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone

SMILES [?]:

c1cc(oc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C20H13ClFN3O2S/c21-14-5-9-16(10-6-14)25-19(18-2-1-11-27-18)23-24-20(25)28-12-17(26)13-3-7-15(22)8-4-13/h1-11H,12H2

InChi Info:

AuxInfo=1/0/N:1,2,23,27,13,15,24,26,12,16,5,19,22,14,25,11,20,3,6,9,17,28,7,8,10,21,4,18/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCOCCNNCNCCCCCCClSCCOCCCCCCF/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃ClFN₃O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9899
Area:	614.606
Solvation:	-4.37529
Coulombic:	-32.9539

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	413.853
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.17
LogP (Chemaxon):	4.29

Name Annotations

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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