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4.7732
4.3665
2.8562
6.3203
4.5883
4.6453
6.2633
5.9543
4.5883
4.5883
5.4543
3.7222
5.4543
5.4543
3.7222
4.6043
5.4543
2.8122
6.3643
5.4702
3.7063
2.8042
6.3723
3.6942
4.9543
2.9511
2
4.3762
3.9777
5.6663
6.0649
2.2789
6.8976
3.7087
5.4629
2.2661
6.9104
3.2056
3.9853
3.08
1.5392
1.8711
4.6653
3.7518
-1.0961
-1.0961
-1.0961
1.9917
1.9917
2.9428
-0.0961
-3.0961
-2.5961
-2.5961
0.4039
-1.5961
-1.5961
-4.1376
1.4039
-3.1029
-3.1029
-4.6653
-4.6653
-4.1445
-4.1445
1.6827
2.9428
2.3518
2.0428
0.4865
-0.2037
-0.1787
0.5116
-2.7867
-2.7867
-5.2853
-5.2853
-4.4524
-4.4524
1.301
1.1353
2.9583
2.4577
1.4364
8
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22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
562
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07BB0004040000000000000000000000001600000003C6080000000000000F1D400001E04080000000C00C19B043110C70C1000AA022372340092D00B2400A01DC8013804C888283280DD11842108608E22888987188BC08E80000200001000000000040000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;4-allyl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-1,2,4-triazole-3-thiolate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;5-[2-(1,3-dioxo-2-benzo[de]isoquinolinyl)ethyl]-4-prop-2-enyl-1,2,4-triazole-3-thiolate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-prop-2-enyl-1,2,4-triazole-3-thiolate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;5-[2-[1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]-4-prop-2-enyl-1,2,4-triazole-3-thiolate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;4-allyl-5-[2-(1,3-diketobenzo[de]isoquinolin-2-yl)ethyl]-1,2,4-triazole-3-thiolate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H16N4O2S.K/c1-2-10-22-15(20-21-19(22)26)9-11-23-17(24)13-7-3-5-12-6-4-8-14(16(12)13)18(23)25;/h2-8H,1,9-11H2,(H,21,26);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CQNYEMJXCSYOTJ-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
402.055278
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H15KN4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
402.5113
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C=CCN1C(=NN=C1[S-])CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O.[K+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C=CCN1C(=NN=C1[S-])CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O.[K+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
69.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
402.055278
27
0
0
0
0
0
0
0
2
1