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Chemical ID: 5144529

Cn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccc(cc4)OC

Chemical ID:

5144529

Name [?]:

2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccc(cc4)OC

InChi [?]:

InChI=1/C23H22N4O3S/c1-27-21(14-30-18-12-10-17(29-2)11-13-18)25-26-23(27)31-15-22(28)24-20-9-5-7-16-6-3-4-8-19(16)20/h3-13H,14-15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,31,20,19,14,21,15,18,13,26,28,25,29,22,8,16,27,24,17,12,3,9,6,11,4,5,2,10,30,23,7/E:(10,11)(12,13)/rA:31nCNCNNCSCCONCCCCCCCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s19;s16d20;s3;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0976
Area:	678.799
Solvation:	-5.87239
Coulombic:	-47.9668

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.512
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.39
LogP (Chemaxon):	3.54

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