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Chemical ID: 3957047

Chemical ID:

3957047

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCCOC)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,11,14,13,15,9,8,17,12,16,3,6,4,5,2,18,19,20,10,7/E:(17,18)/CRV:16.5/rA:20nCNCNNCSCCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;s3;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:	3.81907
Area:	496.333
Solvation:	-8.58925
Coulombic:	-31.8174

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.331
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.57
LogP (Chemaxon):	2.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value