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Chemical ID: 4307386
Chemical ID:
4307386
Name [?]:
6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILES [?]:
Cc1c(c(n[nH]1)C)Sc2c(=O)[nH]c(=O)[nH]n2
InChi [?]:
InChI=1/C8H9N5O2S/c1-3-5(4(2)11-10-3)16-7-6(14)9-8(15)13-12-7/h1-2H3,(H,10,11)(H2,9,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,7,2,4,3,10,9,13,12,6,5,16,15,11,14,8/E:(1,2)(3,4)(10,11)/rA:16nCCCCNNCSCCONCONN/rB:s1;d2;s3;d4;s2s5;s4;s3;s8;s9;d10;s10;s12;d13;s13;d9s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9N5O2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.96698 |
Area: | 394.315 |
Solvation: | -2.8909 |
Coulombic: | -51.7407 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 239.256 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.72 |
LogP (Chemaxon): | -1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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