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Chemical ID: 5299601

CCn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)C(C)(C)C

Chemical ID:

5299601

Name [?]:

2-[[4-ethyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C22H24FN3OS/c1-5-26-20(16-6-10-17(11-7-16)22(2,3)4)24-25-21(26)28-14-19(27)15-8-12-18(23)13-9-15/h6-13H,5,14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,26,27,28,2,20,24,13,17,21,23,14,16,9,12,19,22,15,10,4,7,25,18,5,6,3,11,8/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:28nCCNCNNCSCCOCCCCCCFCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s4;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄FN₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0246
Area:	623.826
Solvation:	-3.57106
Coulombic:	-26.6592

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	397.51
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.52
LogP (Chemaxon):	5.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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