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Chemical ID: 5297315

Cc1ccc(cc1)n2c(nnc2SCC(=O)c3ccccc3)c4cccc(c4)C

Chemical ID:

5297315

Name [?]:

2-[[5-(m-tolyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)c3ccccc3)c4cccc(c4)C

InChi [?]:

InChI=1/C24H21N3OS/c1-17-11-13-21(14-12-17)27-23(20-10-6-7-18(2)15-20)25-26-24(27)29-16-22(28)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,20,19,21,25,26,18,22,24,3,7,4,6,28,14,2,27,17,23,5,15,9,12,10,11,8,16,13/E:(4,5)(8,9)(11,12)(13,14)/rA:29nCCCCCCCNCNNCSCCOCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0571
Area:	630.003
Solvation:	-2.69303
Coulombic:	-24.1294

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	399.509
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.56
LogP (Chemaxon):	5.62

Name Annotations

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

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