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Chemical ID: 6183223

Chemical ID:

6183223

Name [?]:

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

SMILES [?]:

CSc1nnc(n1c2ccc(cc2)F)CNC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C18H17FN4OS/c1-25-18-22-21-16(23(18)15-9-7-14(19)8-10-15)12-20-17(24)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,21,25,10,12,9,13,19,15,20,11,8,6,17,3,14,16,5,4,7,18,2/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCSCNNCNCCCCCCFCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;s6;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇FN₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3783
Area:	568.579
Solvation:	-3.83619
Coulombic:	-37.3065

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	356.418
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.77
LogP (Chemaxon):	2.84

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