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Chemical ID: 3957054

Chemical ID:

3957054

Name [?]:

4-(2-methoxyethyl)-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole

SMILES [?]:

COCCn1c(nnc1SC)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H14N4O3S/c1-19-7-6-15-11(13-14-12(15)20-2)9-4-3-5-10(8-9)16(17)18/h3-5,8H,6-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,14,13,15,4,3,17,12,16,6,9,7,8,5,18,19,20,2,10/E:(17,18)/CRV:16.5/rA:20nCOCCNCNNCSCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s6;s12;d13;s14;d15;d12s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₄O₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	4.1199
Area:	490.239
Solvation:	-8.13607
Coulombic:	-32.4106

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	294.331
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.64
LogP (Chemaxon):	2.33

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