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Chemical ID: 5157385

CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccccc4OC

Chemical ID:

5157385

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccccc4OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,32,2,21,20,28,27,15,22,16,19,14,29,26,23,9,17,18,13,30,25,4,10,7,12,5,6,3,11,31,24,8/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;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.7479
Area:	693.534
Solvation:	-6.59042
Coulombic:	-48.4092

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:	5.55
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

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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