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Chemical ID: 3854345

Chemical ID:

3854345

Name [?]:

methyl 2-[[4-ethyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

CCn1c(nnc1SCC(=O)OC)COc2cccc3c2cccc3

InChi [?]:

InChI=1/C18H19N3O3S/c1-3-21-16(19-20-18(21)25-12-17(22)23-2)11-24-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,3,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,24,23,18,25,19,22,17,14,9,20,21,16,4,10,7,5,6,3,11,12,15,8/rA:25nCCNCNNCSCCOOCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s4;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3936
Area:	578.3
Solvation:	-4.06395
Coulombic:	-39.5568

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	357.428
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.87
LogP (Chemaxon):	2.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value