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Chemical ID: 5132601

CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccc(cc4)OC

Chemical ID:

5132601

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccc(cc4)OC

InChi [?]:

InChI=1/C24H24N4O3S/c1-3-28-22(15-31-19-13-11-18(30-2)12-14-19)26-27-24(28)32-16-23(29)25-21-10-6-8-17-7-4-5-9-20(17)21/h4-14H,3,15-16H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,21,20,15,22,16,19,14,27,29,26,30,23,9,17,28,25,18,13,4,10,7,12,5,6,3,11,31,24,8/E:(11,12)(13,14)/rA:32nCCNCNNCSCCONCCCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s4;s23;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6523
Area:	696.416
Solvation:	-5.75814
Coulombic:	-48.2661

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	448.539
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.82
LogP (Chemaxon):	3.88

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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