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Chemical ID: 5297320

Cc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3)c4ccccc4)c5ccc(cc5)C(C)(C)C

Chemical ID:

5297320

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3)c4ccccc4)c5ccc(cc5)C(C)(C)C

InChi [?]:

InChI=1/C33H31N3OS/c1-23-10-20-29(21-11-23)36-31(27-16-18-28(19-17-27)33(2,3)4)34-35-32(36)38-22-30(37)26-14-12-25(13-15-26)24-8-6-5-7-9-24/h5-21H,22H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,36,37,38,26,25,27,24,28,3,7,19,21,18,22,30,34,31,33,4,6,14,2,23,20,17,29,32,5,15,9,12,35,10,11,8,16,13/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:38nCCCCCCCNCNNCSCCOCCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;d24;s25;d26;d23s27;s9;s29;d30;s31;d32;d29s33;s32;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₁N₃OS
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	16.7533
Area:	792.915
Solvation:	-3.06956
Coulombic:	-26.3638

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.685
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	10.88
LogP (Chemaxon):	8.47

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

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Chemical Mix	Source	External ID	Descriptor	Value