6415749
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6.3301
7.1962
8.9282
9.7942
10.7404
11.3241
3.732
2.866
3.732
4.5981
5.4641
4.5981
2
2.366
3.366
5.4641
8.0622
8.0622
9.7942
8.9282
10.7404
3.732
3.1215
3.52
4.9966
4.1996
6.0747
5.6762
4.1996
4.9966
2.31
1.4631
1.69
1.8291
2.056
2.903
3.903
3.676
2.8291
7.1962
7.5252
8.9282
10.9331
11.9441
-0.683
-0.183
-0.183
-0.683
-1.9878
-1.183
0.817
1.317
-0.183
1.317
0.817
-0.683
1.817
0.451
2.183
-0.183
-0.683
-1.683
-1.683
-2.183
-0.3783
1.437
-0.0754
-0.7656
1.7919
1.7919
0.7093
1.3996
-1.158
-1.158
2.3539
2.127
1.28
0.761
-0.086
0.141
1.873
2.72
2.493
0.437
-1.993
-2.803
0.211
-1.183
8
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
378
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07380000000000000000000000000000001600000003C400000000000005801F800001C00180000000F0881130437B09E6B1000A2012263640092842BB182A01DF8A03864988828824088810480085018024040210080C00F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(4-tert-butylcyclohexylidene)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(4-tert-butylcyclohexylidene)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(4-tert-butylcyclohexylidene)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(4-tert-butylcyclohexylidene)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(4-tert-butylcyclohexylidene)amino]-(2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-yl)amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H22N6/c1-15(2,3)11-4-6-12(7-5-11)17-18-13-8-9-14-19-16-10-21(14)20-13/h8-11H,4-7H2,1-3H3,(H,18,20)/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MAPYQFCNEQJPBB-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
287.19842
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H23N6+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
287.38332
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C1CCC(=NNC2=N[N+]3=CNN=C3C=C2)CC1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C1CCC(=NNC2=N[N+]3=CNN=C3C=C2)CC1
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
70.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
287.19842
21
0
0
0
0
0
0
0
1
9