717152
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5.4641
3.732
5.4641
8.9282
4.5981
7.1962
7.1962
8.0622
5.4641
3.732
4.5981
5.4641
5.4641
3.732
2.866
2.866
2
2
6.3301
6.3301
8.0622
5.6762
6.0747
6.0747
5.6762
6.0841
5.4641
4.8441
4.269
2.866
2.866
1.4631
1.4631
7.1962
8.5991
-0.94
0.06
-2.94
-2.94
1.56
-2.94
-0.94
-1.44
2.06
2.06
0.56
0.06
3.06
3.06
1.56
3.56
2.06
3.06
-1.44
-2.44
-2.44
1.4774
2.1677
-0.0477
0.6426
3.06
3.68
3.06
3.37
0.94
4.18
1.75
3.37
-3.56
-1.13
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
460
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C073B000400000000000000000000000000000000000304000000000000000010000001E04180000000808C5D004B3C083E20008A800257250009200002102100E8800086488882022C09191842008708F22E8C8071000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-ethyl-N-phenyl-acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)thio]-N-ethyl-N-phenylacetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-ethyl-N-phenylacetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[3,5-bis(oxidanylidene)-2H-1,2,4-triazin-6-yl]sulfanyl]-N-ethyl-N-phenyl-ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3,5-diketo-2H-1,2,4-triazin-6-yl)thio]-N-ethyl-N-phenyl-acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C13H14N4O3S/c1-2-17(9-6-4-3-5-7-9)10(18)8-21-12-11(19)14-13(20)16-15-12/h3-7H,2,8H2,1H3,(H2,14,16,19,20)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RXRQXZNWRKXSAO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
306.078661
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C13H14N4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
306.34026
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(C1=CC=CC=C1)C(=O)CSC2=NNC(=O)NC2=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(C1=CC=CC=C1)C(=O)CSC2=NNC(=O)NC2=O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
306.078661
21
0
0
0
0
0
0
0
1
9