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Chemical ID: 4476118

CCn1c(nnc1SCC(=O)Nc2nc(cs2)c3ccc(cc3)C)c4ccccc4

Chemical ID:

4476118

Name [?]:

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(p-tolyl)thiazol-2-yl]-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2nc(cs2)c3ccc(cc3)C)c4ccccc4

InChi [?]:

InChI=1/C22H21N5OS2/c1-3-27-20(17-7-5-4-6-8-17)25-26-22(27)30-14-19(28)24-21-23-18(13-29-21)16-11-9-15(2)10-12-16/h4-13H,3,14H2,1-2H3,(H,23,24,28)

InChi Info:

AuxInfo=1/1/N:1,24,2,28,27,29,26,30,20,22,19,23,16,9,21,18,25,15,10,4,13,7,14,12,5,6,3,11,17,8/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCNCNNCSCCONCNCCSCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;s4;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₅OS₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5607
Area:	677.669
Solvation:	-3.38104
Coulombic:	-40.7034

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	435.567
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.23
LogP (Chemaxon):	5.45

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