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Chemical ID: 5544363

Chemical ID:

5544363

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccccc2F)COc3ccccc3

InChi [?]:

InChI=1/C18H17FN4O2S/c1-23-16(11-25-13-7-3-2-4-8-13)21-22-18(23)26-12-17(24)20-15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,15,14,22,26,16,13,19,8,21,17,12,3,9,6,18,11,4,5,2,10,20,7/E:(3,4)(7,8)/rA:26nCNCNNCSCCONCCCCCCFCOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s3;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇FN₄O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.98376
Area:	590.155
Solvation:	-4.77012
Coulombic:	-45.217

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	372.418
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.37
LogP (Chemaxon):	2.28

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