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Chemical ID: 3956965

Chemical ID:

3956965

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC#N)c2cccc(c2)OC

InChi [?]:

InChI=1/C12H12N4OS/c1-16-11(14-15-12(16)18-7-6-13)9-4-3-5-10(8-9)17-2/h3-5,8H,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,13,12,14,9,8,16,11,15,3,6,10,4,5,2,17,7/rA:18nCNCNNCSCCNCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;t9;s3;s11;d12;s13;d14;d11s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₄OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.98624
Area:	455.642
Solvation:	-3.40481
Coulombic:	-22.1956

Bond Count [?]

All:	19
Single:	13
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	260.316
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.2
LogP (Chemaxon):	1.84

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