ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4656829

Chemical ID:

4656829

Name [?]:

5-(3,4-dimethoxyphenyl)-2,4-dihydro-1,2,4-triazole-3-thione

SMILES [?]:

COc1ccc(cc1OC)c2[nH]c(=S)[nH]n2

InChi [?]:

InChI=1/C10H11N3O2S/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(16)13-12-9/h3-5H,1-2H3,(H2,11,12,13,16)

InChi Info:

AuxInfo=1/1/N:1,10,5,4,7,6,3,8,11,13,12,16,15,2,9,14/rA:16nCOCCCCCCOCCNCSNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁N₃O₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	5.67398
Area:	413.808
Solvation:	-4.67123
Coulombic:	-36.4941

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	237.279
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.44
LogP (Chemaxon):	2.11

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value