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Chemical ID: 6152139

Chemical ID:

6152139

Name [?]:

4-amino-5-(4-methoxyphenyl)-2H-1,2,4-triazole-3-thione

SMILES [?]:

COc1ccc(cc1)c2n[nH]c(=S)n2N

InChi [?]:

InChI=1/C9H10N4OS/c1-14-7-4-2-6(3-5-7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)

InChi Info:

AuxInfo=1/1/N:1,5,7,4,8,6,3,9,12,15,10,11,14,2,13/E:(2,3)(4,5)/rA:15nCOCCCCCCCNNCSNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s9s12;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₀N₄OS
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.65008
Area:	387.61
Solvation:	-3.04016
Coulombic:	-36.4386

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	222.268
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	1.15
LogP (Chemaxon):	1.82

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