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Chemical ID: 5137807

CC1CCN(CC1)C(=O)CSc2nnc(n2c3cccc(c3)Cl)Cc4ccccc4

Chemical ID:

5137807

Name [?]:

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

SMILES [?]:

CC1CCN(CC1)C(=O)CSc2nnc(n2c3cccc(c3)Cl)Cc4ccccc4

InChi [?]:

InChI=1/C23H25ClN4OS/c1-17-10-12-27(13-11-17)22(29)16-30-23-26-25-21(14-18-6-3-2-4-7-18)28(23)20-9-5-8-19(24)15-20/h2-9,15,17H,10-14,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,29,19,26,30,20,18,3,7,4,6,24,22,10,2,25,21,17,15,8,12,23,14,13,5,16,9,11/E:(3,4)(6,7)(10,11)(12,13)/rA:30nCCCCNCCCOCSCNNCNCCCCCCClCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s15;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6491
Area:	665.927
Solvation:	-2.99907
Coulombic:	-30.1969

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	440.99
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.48
LogP (Chemaxon):	4.2

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