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Chemical ID: 6288613
Chemical ID:
6288613
Name [?]:
2-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
SMILES [?]:
Cn1c(nnc1SC)CSc2ncccn2
InChi [?]:
InChI=1/C9H11N5S2/c1-14-7(12-13-9(14)15-2)6-16-8-10-4-3-5-11-8/h3-5H,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,14,13,15,9,3,11,6,12,16,4,5,2,7,10/E:(4,5)(10,11)/rA:16nCNCNNCSCCSCNCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s3;s9;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11N5S2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58731 |
Area: | 433.89 |
Solvation: | -2.25994 |
Coulombic: | -22.692 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 253.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.1 |
LogP (Chemaxon): | 1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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