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Chemical ID: 3851229

Cn1c(nnc1SCC(=O)N(c2ccccc2)c3ccccc3)COc4ccccc4

Chemical ID:

3851229

Name [?]:

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenyl-acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)N(c2ccccc2)c3ccccc3)COc4ccccc4

InChi [?]:

InChI=1/C24H22N4O2S/c1-27-22(17-30-21-15-9-4-10-16-21)25-26-24(27)31-18-23(29)28(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16H,17-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,21,29,14,16,20,22,28,30,13,17,19,23,27,31,24,8,12,18,26,3,9,6,4,5,2,11,10,25,7/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/rA:31nCNCNNCSCCONCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s11;s18;d19;s20;d21;d18s22;s3;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4627
Area:	674.87
Solvation:	-4.40906
Coulombic:	-38.1992

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.523
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.92
LogP (Chemaxon):	4.24

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