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Chemical ID: 4685221
Chemical ID:
4685221
Name [?]:
5-benzotriazol-1-yl-2-methyl-1,2,4-triazol-3-amine
SMILES [?]:
Cn1c(nc(n1)n2c3ccccc3nn2)N
InChi [?]:
InChI=1/C9H9N7/c1-15-8(10)11-9(13-15)16-7-5-3-2-4-6(7)12-14-16/h2-5H,1H3,(H2,10,11,13)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,9,13,8,3,5,16,4,14,6,15,2,7/rA:16nCNCNCNNCCCCCCNNN/rB:s1;s2;d3;s4;s2d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s7d14;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N7 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.46982 |
Area: | 378.07 |
Solvation: | -1.98192 |
Coulombic: | -35.7208 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 215.215 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 0.39 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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