59366727
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
16
7
7
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
7
8
8
9
9
10
10
11
11
12
12
13
3
7
6
7
6
8
21
22
6
9
10
8
14
15
11
16
12
17
13
18
13
19
20
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
2.366
3.675
2.057
3.5471
2.866
2.866
3.366
3.9538
2
3.732
2
3.732
2.866
4.3845
4.4678
1.4631
4.269
1.4631
4.269
2.866
3.9115
2.9305
1.1573
0.2063
0.2063
2.8799
-1.3815
-0.3815
1.1573
1.9664
-1.8815
-1.8815
-2.8815
-2.8815
-3.3815
1.5204
2.3131
-1.5715
-1.5715
-3.1915
-3.1915
-4.0015
3.3815
2.9447
8
8
8
8
8
8
8
8
8
8
8
1
1
2
2
3
5
5
9
10
11
12
3
7
6
7
6
9
10
11
12
13
13
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
159
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C15B04311086481000A4022262240082D0092000A80988A03004988868A28099119420086080028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3-phenyl-1,2,4-thiadiazol-5-yl)methylamine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C9H9N3S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YDPJAEGMUACCFL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
191.051718
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C9H9N3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
191.25286
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)C2=NSC(=N2)CN
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)C2=NSC(=N2)CN
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
80
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
191.051718
13
0
0
0
0
0
0
0
1
1