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Chemical ID: 5140268

Chemical ID:

5140268

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCCCC2C)c3ccccc3

InChi [?]:

InChI=1/C18H24N4OS/c1-3-21-17(15-10-5-4-6-11-15)19-20-18(21)24-13-16(23)22-12-8-7-9-14(22)2/h4-6,10-11,14H,3,7-9,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,22,21,23,15,14,16,20,24,13,9,17,19,10,4,7,5,6,3,12,11,8/E:(5,6)(10,11)/rA:24cCCNCNNCSCCONCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s4;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4122
Area:	551.191
Solvation:	-2.36753
Coulombic:	-30.0711

Bond Count [?]

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

Chemical Properties

Molecular Weight:	344.476
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.85
LogP (Chemaxon):	2.86

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