ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6595416

Chemical ID:

6595416

Name [?]:

2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2ccc(cc2)C)c3cccnc3

InChi [?]:

InChI=1/C18H18N4OS/c1-3-22-17(15-5-4-10-19-11-15)20-21-18(22)24-12-16(23)14-8-6-13(2)7-9-14/h4-11H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,21,20,14,16,13,17,22,24,9,15,12,19,10,4,7,23,5,6,3,11,8/E:(6,7)(8,9)/rA:24nCCNCNNCSCCOCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s4;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7373
Area:	557.16
Solvation:	-3.19167
Coulombic:	-25.8937

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	338.428
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.72
LogP (Chemaxon):	2.78

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