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Chemical ID: 5126507

Chemical ID:

5126507

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)F)Cc3ccccc3

InChi [?]:

InChI=1/C19H19FN4OS/c1-2-24-17(12-14-6-4-3-5-7-14)22-23-19(24)26-13-18(25)21-16-10-8-15(20)9-11-16/h3-11H,2,12-13H2,1H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,22,26,15,17,14,18,20,9,21,16,13,4,10,7,19,12,5,6,3,11,8/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCNCNNCSCCONCCCCCCFCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉FN₄OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7757
Area:	589.185
Solvation:	-3.95388
Coulombic:	-36.5788

Bond Count [?]

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

Chemical Properties

Molecular Weight:	370.445
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.93
LogP (Chemaxon):	3.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value