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Chemical ID: 5752266

Cc1nnc(n1c2ccccc2)SCC(=O)N3CCC(CC3)Cc4ccccc4

Chemical ID:

5752266

Name [?]:

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

SMILES [?]:

Cc1nnc(n1c2ccccc2)SCC(=O)N3CCC(CC3)Cc4ccccc4

InChi [?]:

InChI=1/C23H26N4OS/c1-18-24-25-23(27(18)21-10-6-3-7-11-21)29-17-22(28)26-14-12-20(13-15-26)16-19-8-4-2-5-9-19/h2-11,20H,12-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,10,26,28,9,11,25,29,8,12,19,21,18,22,23,14,2,24,20,7,15,5,3,4,17,6,16,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29nCCNNCNCCCCCCSCCONCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s20;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.076
Area:	645.248
Solvation:	-3.05517
Coulombic:	-29.7273

Bond Count [?]

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

Chemical Properties

Molecular Weight:	406.545
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.77
LogP (Chemaxon):	3.45

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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