ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5127355

Chemical ID:

5127355

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccccc2)c3ccncc3

InChi [?]:

InChI=1/C16H15N5OS/c1-21-15(12-7-9-17-10-8-12)19-20-16(21)23-11-14(22)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,22)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,19,23,20,22,8,18,12,9,3,6,21,11,4,5,2,10,7/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCNCNNCSCCONCCCCCCCCCNCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s3;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₅OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.72346
Area:	531.407
Solvation:	-3.56172
Coulombic:	-36.9052

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	325.389
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.28
LogP (Chemaxon):	1.98

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