68776170
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2.923
3.732
3.732
4.5411
3.232
2.866
2.866
4.5981
4.5981
2
3.732
4.232
4.8198
5.8144
4.4131
6.4021
5.0009
5.9954
2.866
2.654
2.2554
4.8101
5.2087
5.2087
4.8101
3.732
1.69
1.4631
2.31
6.0665
3.7965
7.0188
4.7487
6.3598
-0.3626
1.2252
3.2252
-0.3626
-1.3136
1.7252
2.7252
1.7252
2.7252
1.2252
0.2252
-1.3136
-2.1226
-2.0181
-3.0362
-2.8271
-3.8452
-3.7407
0.8752
3.3078
2.6176
1.1426
1.8329
2.6176
3.3078
3.8452
1.7622
0.9152
0.6883
-1.4517
-3.101
-2.7623
-4.4116
-4.2423
8
8
8
8
8
3
8
8
8
8
8
8
1
1
4
4
5
6
13
13
14
15
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17
5
11
11
12
12
19
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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
270
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
00000371E07380004000000000000000000000000001600000003C400000000000000001C000001C04104000000C28C11B04331087C81000A4022262240082D0092000A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2-methyl-1-piperazinyl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2-methylpiperazino)-3-phenyl-1,2,4-thiadiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H16N4S/c1-10-9-14-7-8-17(10)13-15-12(16-18-13)11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IOIUPSYOMQPWSR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
260.109568
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H16N4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
260.35794
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CNCCN1C2=NC(=NS2)C3=CC=CC=C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CNCCN1C2=NC(=NS2)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
260.109568
18
1
0
1
0
0
0
0
1
1