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Chemical ID: 3957049

Chemical ID:

3957049

Name [?]:

2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

SMILES [?]:

Cn1c(nnc1SCC#N)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H9N5O2S/c1-15-10(13-14-11(15)19-6-5-12)8-3-2-4-9(7-8)16(17)18/h2-4,7H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,14,9,8,16,11,15,3,6,10,4,5,2,17,18,19,7/E:(17,18)/CRV:16.5/rA:19nCNCNNCSCCNCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;t9;s3;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉N₅O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.8431
Area:	467.631
Solvation:	-7.84769
Coulombic:	-25.9122

Bond Count [?]

All:	20
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	275.288
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.05
LogP (Chemaxon):	2.05

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