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Chemical ID: 4746680
Chemical ID:
4746680
Name [?]:
N'-(1,3,5-trimethylpyrazol-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILES [?]:
Cc1c(c(n(n1)C)C)Nc2[nH]nc(n2)N
InChi [?]:
InChI=1/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,8,7,2,4,3,13,10,15,9,14,12,11,6,5/rA:15nCCCCNNCCNCNNCNN/rB:s1;s2;d3;s4;d2s5;s5;s4;s3;s9;s10;s11;d12;d10s13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H13N7 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.30788 |
Area: | 381.384 |
Solvation: | -2.22672 |
Coulombic: | -48.77 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 207.236 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 0.58 |
LogP (Chemaxon): | 0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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