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Chemical ID: 3851216

Chemical ID:

3851216

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2C)SCC#N

InChi [?]:

InChI=1/C13H14N4OS/c1-10-3-5-11(6-4-10)18-9-12-15-16-13(17(12)2)19-8-7-14/h3-6H,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,3,7,4,6,18,17,9,2,5,10,13,19,11,12,14,8,16/E:(3,4)(5,6)/rA:19nCCCCCCCOCCNNCNCSCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₄OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87742
Area:	493.561
Solvation:	-3.4616
Coulombic:	-22.5096

Bond Count [?]

All:	20
Single:	14
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	274.343
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.4
LogP (Chemaxon):	2.05

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