Chemical ID: 5567514

c1cc(ccc1n2c(c(nn2)C#N)N)[N+](=O)[O-]
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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Descriptor Annotations

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