3878
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
17
17
7
7
7
7
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
3
3
4
4
5
5
5
6
7
7
7
8
8
8
9
10
11
11
13
14
14
15
10
13
6
9
12
16
12
20
21
16
16
22
23
9
10
11
12
13
14
17
15
15
18
19
1
1
2
1
1
2
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
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
6.001
6.001
5.135
3.403
2.5369
5.135
4.269
4.269
4.269
5.135
3.403
3.403
5.135
3.403
4.269
4.269
2.866
2.866
4.269
2
2.5369
4.8059
3.732
1.155
3.155
-0.345
-1.345
0.155
-1.345
-2.845
1.155
0.155
1.655
1.655
-0.345
2.655
2.655
3.155
-1.845
1.345
2.965
3.775
-0.155
0.775
-3.155
-3.155
8
8
8
8
8
8
8
8
8
8
8
8
3
3
4
4
6
8
8
9
10
11
13
14
6
9
12
16
16
10
11
12
13
14
15
15
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
242
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
2
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
00000371807380000600000000000000000000000000000000003C400000000000000001C000001C02180000000C0A811E2031B096481000A2032662640092842F2115A01D9A602056988868A2C19B1194A00070880248C8271080800E00000020000100040000004000020008000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PYZRQGJRPPTADH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
255.007851
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C9H7Cl2N5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
256.09138
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
90.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
255.007851
16
0
0
0
0
0
0
0
1
9