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Chemical ID: 4458280

CCc1ccc(cc1)n2c(nnc2SCC(=O)N3CCCC3)c4ccc(cc4)Cl

Chemical ID:

4458280

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)n2c(nnc2SCC(=O)N3CCCC3)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C22H23ClN4OS/c1-2-16-5-11-19(12-6-16)27-21(17-7-9-18(23)10-8-17)24-25-22(27)29-15-20(28)26-13-3-4-14-26/h5-12H,2-4,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,21,4,8,24,28,25,27,5,7,19,22,15,3,23,26,6,16,10,13,29,11,12,18,9,17,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCCNCNNCSCCONCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;s19;s20;s18s21;s10;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.8006
Area:	658.75
Solvation:	-2.66817
Coulombic:	-30.8866

Bond Count [?]

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

Chemical Properties

Molecular Weight:	426.963
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.7
LogP (Chemaxon):	4.5

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