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Chemical ID: 3956963

Chemical ID:

3956963

Name [?]:

3-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)-4-methyl-1,2,4-triazole

SMILES [?]:

Cn1c(nnc1SCCOC)c2cccc(c2)OC

InChi [?]:

InChI=1/C13H17N3O2S/c1-16-12(10-5-4-6-11(9-10)18-3)14-15-13(16)19-8-7-17-2/h4-6,9H,7-8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,11,19,14,13,15,9,8,17,12,16,3,6,4,5,2,10,18,7/rA:19nCNCNNCSCCOCCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;s3;s12;d13;s14;d15;d12s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₃O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.90315
Area:	483.846
Solvation:	-4.19301
Coulombic:	-28.064

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	279.359
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.72
LogP (Chemaxon):	1.87

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