ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7094162

Chemical ID:

7094162

Name [?]:

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

SMILES [?]:

CCc1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)F

InChi [?]:

InChI=1/C12H13FN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,15,17,14,18,9,16,13,3,10,5,19,12,4,7,6,11,8/E:(3,4)(5,6)/rA:19nCCCNCNNSCCONCCCCCCF/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃FN₄OS
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.27264
Area:	473.022
Solvation:	-3.55292
Coulombic:	-39.052

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	280.322
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.92
LogP (Chemaxon):	1.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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