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Chemical ID: 3847105

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)F)COc4ccccc4

Chemical ID:

3847105

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)F)COc4ccccc4

InChi [?]:

InChI=1/C23H19FN4O2S/c24-17-11-13-18(14-12-17)25-22(29)16-31-23-27-26-21(15-30-20-9-5-2-6-10-20)28(23)19-7-3-1-4-8-19/h1-14H,15-16H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,29,2,6,28,30,3,5,27,31,19,21,18,22,24,13,20,17,4,26,8,14,11,23,16,9,10,7,15,25,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCNCNNCSCCONCCCCCCFCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s8;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉FN₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4355
Area:	668.575
Solvation:	-5.27883
Coulombic:	-45.1668

Bond Count [?]

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

Chemical Properties

Molecular Weight:	434.487
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.94
LogP (Chemaxon):	4.34

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