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Chemical ID: 5307066

Chemical ID:

5307066

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)N)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C11H11ClN4OS/c1-16-10(7-2-4-8(12)5-3-7)14-15-11(16)18-6-9(13)17/h2-5H,6H2,1H3,(H2,13,17)

InChi Info:

AuxInfo=1/1/N:1,13,17,14,16,8,12,15,9,3,6,18,11,4,5,2,10,7/E:(2,3)(4,5)/rA:18nCNCNNCSCCONCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s3;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁ClN₄OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.93232
Area:	464.927
Solvation:	-2.69086
Coulombic:	-37.9254

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	282.75
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.07
LogP (Chemaxon):	1.41

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