6413050
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255
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2.866
2
3.366
2.366
4.5981
5.4641
4.5981
2.866
6.3301
3.732
2.866
5.4641
3.732
2
3.732
2
3.732
6.3301
7.1962
2.866
2.866
7.1962
8.0622
8.0622
1.4631
4.269
1.4631
4.269
5.7932
7.1962
2.246
2.866
3.486
7.1962
8.5991
8.5991
0.567
3.067
3.433
1.701
0.567
2.067
2.567
-0.433
0.567
1.067
-2.433
1.067
2.067
-0.933
-0.933
-1.933
-1.933
-0.433
1.067
-3.433
2.567
-0.933
0.567
-0.433
-0.623
-0.623
-2.243
-2.243
-0.743
1.687
-3.433
-4.053
-3.433
-1.553
0.877
-0.743
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
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8
8
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9
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
393
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B01804000000000000000000000000000000000003C608000000000000001D000001D04080000000C08815F10339196081008A2032662640092D42F6118B01D983C2054988868A2E0991194A008608802E888271080000E10000000000000002000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-phenyl-5-(p-tolylsulfanyl)-6-(trifluoromethyl)-1,2,4-triazine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[(4-methylphenyl)thio]-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(4-methylphenyl)sulfanyl-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(4-methylphenyl)sulfanyl-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-phenyl-5-(p-tolylthio)-6-(trifluoromethyl)-1,2,4-triazine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H12F3N3S/c1-11-7-9-13(10-8-11)24-16-14(17(18,19)20)22-23-15(21-16)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CDNYNMZLOATBDF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.070403
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H12F3N3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.35749
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)SC2=C(N=NC(=N2)C3=CC=CC=C3)C(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)SC2=C(N=NC(=N2)C3=CC=CC=C3)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
64
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.070403
24
0
0
0
0
0
0
0
1
1