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Chemical ID: 5738717

c1ccc(cc1)Cn2c(nnc2SCC(=O)N3CCCCC3)c4ccccc4Cl

Chemical ID:

5738717

Name [?]:

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCC(=O)N3CCCCC3)c4ccccc4Cl

InChi [?]:

InChI=1/C22H23ClN4OS/c23-19-12-6-5-11-18(19)21-24-25-22(27(21)15-17-9-3-1-4-10-17)29-16-20(28)26-13-7-2-8-14-26/h1,3-6,9-12H,2,7-8,13-16H2

InChi Info:

AuxInfo=1/0/N:1,20,2,6,25,26,19,21,3,5,24,27,18,22,7,14,4,23,28,15,9,12,29,10,11,17,8,16,13/E:(3,4)(7,8)(9,10)(13,14)/rA:29nCCCCCCCNCNNCSCCONCCCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s9;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.604
Area:	623.494
Solvation:	-2.98338
Coulombic:	-31.4262

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	426.963
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.3
LogP (Chemaxon):	4.4

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value