ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7519302

Chemical ID:

7519302

Name [?]:

1-(3-amino-1,2,4-triazol-4-yl)-2-(p-tolylsulfanyl)ethanone

SMILES [?]:

Cc1ccc(cc1)SCC(=O)n2cnnc2N

InChi [?]:

InChI=1/C11H12N4OS/c1-8-2-4-9(5-3-8)17-6-10(16)15-7-13-14-11(15)12/h2-5,7H,6H2,1H3,(H2,12,14)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,9,13,2,5,10,16,17,14,15,12,11,8/E:(2,3)(4,5)/rA:17nCCCCCCCSCCONCNNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;d13;s14;s12d15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₄OS
All Atoms:	29
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	7.47583
Area:	430.928
Solvation:	-3.29736
Coulombic:	-36.1429

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.92
LogP (Chemaxon):	None

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