57712258
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2.057
2.866
2.866
3.675
2.366
2
3.732
2
3.732
2.866
3.366
3.9538
4.9483
3.5471
5.1294
5.5361
4.1349
5.7172
1.3894
1.788
3.9441
4.3426
1.788
1.3894
4.3426
3.9441
2.866
5.2005
2.9305
6.1527
3.8827
5.2156
6.0816
6.2188
-0.0103
1.5774
3.5774
-0.0103
-0.9614
2.0774
2.0774
3.0774
3.0774
0.5775
-0.9614
-1.7704
-1.6659
-2.684
-3.3884
-2.4749
-3.493
-4.1974
2.1851
1.4948
1.4948
2.1851
3.6601
2.9698
2.9698
3.6601
4.1974
-1.0995
-2.7488
-2.4101
-4.0594
-4.5619
-4.699
-3.833
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
5
12
12
13
14
15
15
5
10
10
11
11
13
14
16
17
16
17
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
262
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07380004000000000000000000000000001600000003C400000000000000001C000001C04104000000C00C11B04331087C81000A4022262240082D0092000A80988A02804988868A28099119420086890028888071080000E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-piperazin-1-yl-3-(p-tolyl)-1,2,4-thiadiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(4-methylphenyl)-5-(1-piperazinyl)-1,2,4-thiadiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-piperazino-3-(p-tolyl)-1,2,4-thiadiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H16N4S/c1-10-2-4-11(5-3-10)12-15-13(18-16-12)17-8-6-14-7-9-17/h2-5,14H,6-9H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YSWNXLSPRXZHPT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
260.109568
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H16N4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
260.35794
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=NSC(=N2)N3CCNCC3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=NSC(=N2)N3CCNCC3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
69.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
260.109568
18
0
0
0
0
0
0
0
1
1