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Chemical ID: 5567514
Chemical ID:
5567514
Name [?]:
5-amino-1-(4-nitrophenyl)-triazole-4-carbonitrile
SMILES [?]:
c1cc(ccc1n2c(c(nn2)C#N)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H6N6O2/c10-5-8-9(11)14(13-12-8)6-1-3-7(4-2-6)15(16)17/h1-4H,11H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,12,6,3,9,8,13,14,10,11,7,15,16,17/E:(1,2)(3,4)(16,17)/CRV:15.5/rA:17nCCCCCCNCCNNCNNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s9;t12;s8;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N6O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.82218 |
Area: | 408.692 |
Solvation: | -7.39513 |
Coulombic: | -36.4004 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 230.183 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.07 |
LogP (Chemaxon): | 0.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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