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Chemical ID: 5648978

c1ccc(cc1)C(=O)CSc2nnc(n2C3CCCCC3)c4ccccc4F

Chemical ID:

5648978

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(=O)CSc2nnc(n2C3CCCCC3)c4ccccc4F

InChi [?]:

InChI=1/C22H22FN3OS/c23-19-14-8-7-13-18(19)21-24-25-22(26(21)17-11-5-2-6-12-17)28-15-20(27)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2

InChi Info:

AuxInfo=1/0/N:1,19,2,6,18,20,24,25,3,5,17,21,23,26,9,4,16,22,27,7,14,11,28,13,12,15,8,10/E:(3,4)(5,6)(9,10)(11,12)/rA:28nCCCCCCCOCSCNNCNCCCCCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s16s20;s14;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂FN₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5232
Area:	604.728
Solvation:	-3.59502
Coulombic:	-27.106

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	395.494
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.11
LogP (Chemaxon):	5.0

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