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Chemical ID: 5546885

CCn1c(nnc1SCC(=O)Nc2cccc(c2C)Cl)C(C)NC(=O)c3ccccc3

Chemical ID:

5546885

Name [?]:

N-[1-[5-[(3-chloro-2-methyl-phenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccc(c2C)Cl)C(C)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C22H24ClN5O2S/c1-4-28-20(15(3)24-21(30)16-9-6-5-7-10-16)26-27-22(28)31-13-19(29)25-18-12-8-11-17(23)14(18)2/h5-12,15H,4,13H2,1-3H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,19,22,2,29,28,30,15,27,31,16,14,9,18,21,26,17,13,10,4,24,7,20,23,12,5,6,3,11,25,8/E:(6,7)(9,10)/rA:31cCCNCNNCSCCONCCCCCCCClCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s17;s4;s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	14.2998
Area:	712.672
Solvation:	-3.51698
Coulombic:	-56.2836

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.977
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.5
LogP (Chemaxon):	3.16

Name Annotations

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

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