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Chemical ID: 4220199

Chemical ID:

4220199

Name [?]:

1-[5-(4,6-dimethylpyrimidin-2-yl)amino-1H-triazol-4-yl]ethanone

SMILES [?]:

Cc1cc(nc(n1)Nc2c(nn[nH]2)C(=O)C)C

InChi [?]:

InChI=1/C10H12N6O/c1-5-4-6(2)12-10(11-5)13-9-8(7(3)17)14-16-15-9/h4H,1-3H3,(H2,11,12,13,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,17,16,3,2,4,14,10,9,6,7,5,8,11,13,12,15/E:(1,2)(5,6)(11,12)/rA:17nCCCCNCNNCCNNNCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s9s12;s10;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₂N₆O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.81832
Area:	409.891
Solvation:	-2.42895
Coulombic:	-38.7454

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	232.242
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.15
LogP (Chemaxon):	0.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value