ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5561935

Chemical ID:

5561935

Name [?]:

2-[[5-[(4-chloro-3-methyl-phenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cc(ccc1Cl)OCc2[nH]c(nn2)SCC(=O)N

InChi [?]:

InChI=1/C12H13ClN4O2S/c1-7-4-8(2-3-9(7)13)19-5-11-15-12(17-16-11)20-6-10(14)18/h2-4H,5-6H2,1H3,(H2,14,18)(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,5,6,3,10,17,2,4,7,18,11,13,8,20,12,15,14,19,9,16/rA:20nCCCCCCCClOCCNCNNSCCON/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;d13;d11s14;s13;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃ClN₄O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.16311
Area:	515.784
Solvation:	-3.7315
Coulombic:	-48.9327

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	312.776
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.67
LogP (Chemaxon):	1.12

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