720071
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7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
-1
1
1
1
2
2
2
3
4
4
5
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5
6
7
3
5
8
7
7
13
25
9
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26
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29
20
21
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30
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31
19
32
19
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22
36
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38
24
39
40
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
2
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
5
255
1
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5
6
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4.6701
4.1701
5.1701
6.4302
3.8611
4.6701
5.4791
3.5823
3.8041
5.5361
3.989
2.5878
7.1733
3.8041
5.5361
3.4013
2
4.6701
2.4067
8.1244
6.9654
8.8675
7.7085
8.6596
3.2714
3.2671
6.073
4.6056
2.3356
3.2671
6.073
3.6534
1.3834
4.6701
2.0423
8.2533
6.3757
9.4572
7.5796
9.1204
-0.5352
1.0036
1.0036
-0.2564
0.0526
-1.5352
0.0526
1.8126
-2.0352
-2.0352
2.7262
1.7081
0.4127
-3.0352
-3.0352
3.5352
2.5171
-3.5352
3.4307
0.1037
1.3908
0.7728
2.06
1.751
-0.139
-1.7252
-1.7252
2.791
1.1417
-3.3452
-3.3452
4.1016
2.4523
-4.1552
3.9323
-0.5028
1.5824
0.5812
2.6664
2.1658
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
2
2
3
6
6
8
8
9
10
11
12
13
13
14
15
16
17
20
21
22
23
5
7
3
5
7
9
10
11
12
14
15
16
17
20
21
18
18
19
19
22
23
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
370
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B80000000000000000000000000000001600000003060C000000000000001D400001C0008000000080881100435D0870C1000A2002443640092042B3182801DC800086488882822C0999184200868800248C8271000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1,4-diphenyl-1,2,4-triazol-4-ium-3-yl)-phenyl-azanide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1,4-diphenyl-1,2,4-triazol-4-ium-3-yl)-phenylazanide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1,4-diphenyl-1,2,4-triazol-4-ium-3-yl)-phenylazanide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1,4-diphenyl-1,2,4-triazol-4-ium-3-yl)-phenyl-azanide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1,4-diphenyl-1,2,4-triazol-4-ium-3-yl)-phenyl-azanide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CWGBFIRHYJNILV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
312.137497
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H16N4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
312.36784
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)[N-]C2=NN(C=[N+]2C3=CC=CC=C3)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)[N-]C2=NN(C=[N+]2C3=CC=CC=C3)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
22.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
312.137497
24
0
0
0
0
0
0
0
1
1