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Chemical ID: 5696110

Chemical ID:

5696110

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)c2[nH]c(nn2)SCC(=O)OC

InChi [?]:

InChI=1/C13H15N3O2S/c1-3-9-4-6-10(7-5-9)12-14-13(16-15-12)19-8-11(17)18-2/h4-7H,3,8H2,1-2H3,(H,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,19,2,4,8,5,7,15,3,6,16,9,11,10,13,12,17,18,14/E:(4,5)(6,7)/rA:19nCCCCCCCCCNCNNSCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d9s12;s11;s14;s15;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.73232
Area:	490.579
Solvation:	-2.53216
Coulombic:	-36.0573

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	277.343
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.09
LogP (Chemaxon):	2.41

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

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Chemical Mix	Source	External ID	Descriptor	Value