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Chemical ID: 4329549

Chemical ID:

4329549

Name [?]:

3-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-4H-1,2,4-triazole

SMILES [?]:

CCc1[nH]c(nn1)SCc2ccc(cc2)OC

InChi [?]:

InChI=1/C12H15N3OS/c1-3-11-13-12(15-14-11)17-8-9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,17,2,11,15,12,14,9,10,13,3,5,4,7,6,16,8/E:(4,5)(6,7)/rA:17nCCCNCNNSCCCCCCCOC/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₃OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.46852
Area:	449.357
Solvation:	-2.7654
Coulombic:	-24.287

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	249.333
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.65
LogP (Chemaxon):	2.33

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