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Chemical ID: 7431760

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3Cl)F)CN4CCOCC4

Chemical ID:

7431760

Name [?]:

4-[[5-[(2-chloro-4-fluoro-phenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3Cl)F)CN4CCOCC4

InChi [?]:

InChI=1/C20H20ClFN4OS/c21-18-12-16(22)7-6-15(18)14-28-20-24-23-19(13-25-8-10-27-11-9-25)26(20)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,15,16,24,28,25,27,18,22,13,14,17,4,19,8,11,20,21,9,10,23,7,26,12/E:(2,3)(4,5)(8,9)(10,11)/rA:28nCCCCCCNCNNCSCCCCCCCClFCNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s17;s8;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀ClFN₄OS
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1992
Area:	617.487
Solvation:	-4.23801
Coulombic:	-30.7749

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	418.916
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.26
LogP (Chemaxon):	3.79

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