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Chemical ID: 5727050

c1ccc(cc1)Cn2c(nnc2SCC(=O)N3CCOCC3)c4ccc(cc4)Cl

Chemical ID:

5727050

Name [?]:

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

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCC(=O)N3CCOCC3)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C21H21ClN4O2S/c22-18-8-6-17(7-9-18)20-23-24-21(26(20)14-16-4-2-1-3-5-16)29-15-19(27)25-10-12-28-13-11-25/h1-9H,10-15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,24,28,25,27,18,22,19,21,7,14,4,23,26,15,9,12,29,10,11,17,8,16,20,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCNCNNCSCCONCCOCCCCCCCCCl/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5661
Area:	638.664
Solvation:	-4.40044
Coulombic:	-38.7617

Bond Count [?]

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

Chemical Properties

Molecular Weight:	428.936
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.04
LogP (Chemaxon):	3.34

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