320316
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
8
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
5
5
6
8
9
10
10
12
12
12
13
13
14
14
15
15
16
16
17
11
4
10
11
6
8
11
9
7
8
7
9
12
13
14
18
19
20
15
21
16
22
17
23
17
24
25
2
1
1
1
1
1
1
2
1
2
2
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
23
24
25
5.4641
4.5981
6.3301
4.5981
7.2764
7.2764
7.86
6.3301
5.4641
3.732
5.4641
5.4641
3.732
2.866
2.866
2
2
4.8441
5.4641
6.0841
4.269
2.866
2.866
1.4631
1.4631
1.75
0.25
0.25
-0.75
-1.0547
0.5547
-0.25
-0.75
-1.25
0.75
0.75
-2.25
1.75
0.25
2.25
0.75
1.75
-2.25
-2.87
-2.25
2.06
-0.37
2.87
0.44
2.06
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
3
3
3
4
5
5
6
8
10
10
13
14
15
16
4
11
6
8
11
9
7
8
7
9
13
14
15
16
17
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
351
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073A00000000000000000000000000000016000000030400000000000004001C000001E0008000000080881130033D086080000AA01266274009204032102801F8800306488882022C09191842008688D0248C8271000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-6-phenyl-tetrazolo[1,5-d][1,2,4]triazin-5-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-6-phenyl-5-tetrazolo[1,5-d][1,2,4]triazinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-6-phenyltetrazolo[1,5-d][1,2,4]triazin-5-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-6-phenyl-[1,2,3,4]tetrazolo[1,5-d][1,2,4]triazin-5-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-6-phenyl-tetrazolo[1,5-d][1,2,4]triazin-5-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C10H8N6O/c1-7-9-11-13-14-16(9)10(17)15(12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ATNYHFCCITVLDX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.075959
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C10H8N6O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.21012
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NN(C(=O)N2C1=NN=N2)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NN(C(=O)N2C1=NN=N2)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
76.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.075959
17
0
0
0
0
0
0
0
1
1