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Chemical ID: 3874517

Chemical ID:

3874517

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCCC(C2)C)c3ccncc3

InChi [?]:

InChI=1/C17H23N5OS/c1-3-22-16(14-6-8-18-9-7-14)19-20-17(22)24-12-15(23)21-10-4-5-13(2)11-21/h6-9,13H,3-5,10-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,14,15,20,24,21,23,13,17,9,16,19,10,4,7,22,5,6,12,3,11,8/E:(6,7)(8,9)/rA:24cCCNCNNCSCCONCCCCCCCCCNCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;s4;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₅OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7786
Area:	558.443
Solvation:	-3.18253
Coulombic:	-32.6928

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	345.464
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.44
LogP (Chemaxon):	1.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value