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Chemical ID: 5304615

C=CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccccc4

Chemical ID:

5304615

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)COc4ccccc4

InChi [?]:

InChI=1/C24H22N4O2S/c1-2-15-28-22(16-30-19-11-4-3-5-12-19)26-27-24(28)31-17-23(29)25-21-14-8-10-18-9-6-7-13-20(18)21/h2-14H,1,15-17H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,22,21,16,23,17,27,31,20,15,3,24,10,18,26,19,14,5,11,8,13,6,7,4,12,25,9/E:(4,5)(11,12)/rA:31nCCCNCNNCSCCONCCCCCCCCCCCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s5;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1208
Area:	670.006
Solvation:	-4.6293
Coulombic:	-43.6785

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.523
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.09
LogP (Chemaxon):	4.53

Name Annotations

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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