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Chemical ID: 5306748

CCn1c(nnc1SCC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)C(C)(C)C

Chemical ID:

5306748

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)C(C)(C)C

InChi [?]:

InChI=1/C28H29N3OS/c1-5-31-26(23-15-17-24(18-16-23)28(2,3)4)29-30-27(31)33-19-25(32)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-18H,5,19H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,31,32,33,2,21,20,22,19,23,14,16,13,17,25,29,26,28,9,18,15,12,24,27,10,4,7,30,5,6,3,11,8/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:33nCCNCNNCSCCOCCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;d19;s20;d21;d18s22;s4;s24;d25;s26;d27;d24s28;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	15.1601
Area:	725.578
Solvation:	-2.97936
Coulombic:	-25.4045

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.615
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	9.3
LogP (Chemaxon):	6.93

Name Annotations

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

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