69057465
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2.366
2.866
2.866
3.675
2.057
2
3.732
2
3.732
2.866
3.366
3.9538
3.5471
4.9483
4.1349
5.5361
5.1294
1.3894
1.788
3.9441
4.3426
1.788
1.3894
4.3426
3.9441
2.866
2.9305
5.2005
3.8827
6.1527
5.4938
-1.3136
1.2252
3.2252
-0.3626
-0.3626
1.7252
1.7252
2.7252
2.7252
0.2252
-1.3136
-2.1226
-3.0362
-2.0181
-3.8452
-2.8271
-3.7407
1.8329
1.1426
1.1426
1.8329
3.3078
2.6176
2.6176
3.3078
3.8452
-3.101
-1.4517
-4.4116
-2.7623
-4.2423
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
5
12
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16
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
239
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07380004000000000000000000000000001600000003C400000000000000001C000001C04104000000C00C15A04311087C81000A4022062240082D0092000A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-phenyl-3-piperazin-1-yl-1,2,4-thiadiazole
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-phenyl-3-(1-piperazinyl)-1,2,4-thiadiazole
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-phenyl-3-piperazin-1-yl-1,2,4-thiadiazole
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-phenyl-3-piperazin-1-yl-1,2,4-thiadiazole
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-phenyl-3-piperazino-1,2,4-thiadiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(15-17-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VRBXILFHSPMYPH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
246.093917
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H14N4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
246.33136
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCN1)C2=NSC(=N2)C3=CC=CC=C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCN1)C2=NSC(=N2)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
69.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
246.093917
17
0
0
0
0
0
0
0
1
1