6918463
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5
255
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0
7.8658
7.3658
8.3658
11.3299
12.1959
9.598
9.598
9.598
6.9998
5.2677
13.0619
12.1959
11.3299
14.5918
6.1337
6.9998
5.2677
6.1337
4.4017
8.7318
3.5357
9.5978
8.7318
10.4639
10.4639
9.5978
11.3299
13.0619
14.0082
14.3188
14.0082
12.1959
15.2973
14.3188
11.3299
15.608
12.1959
6.5323
5.7352
7.2118
7.6103
5.0556
4.6571
5.7352
6.5323
4.0032
4.8002
3.8457
2.9987
3.2257
9.5978
8.1949
9.5978
12.1959
14.2983
13.705
15.3179
15.9111
13.7295
14.5114
14.9081
11.1178
10.7193
16.1973
15.8006
15.0187
12.5059
12.7328
11.8859
10.1349
9.0611
10.135
9.0611
10.135
9.0611
1
6.9385
2.8446
3.7106
1.9786
4.8446
0.3446
8.8802
11.3786
13.877
2.3446
1.3446
2.8446
3.3446
1.8446
2.3446
2.8446
1.3446
2.3446
0.8446
0.8446
3.3446
1.3446
2.8446
4.3446
3.3446
4.3446
4.8446
2.8446
1.8446
3.1493
4.0998
1.5398
1.3446
4.306
0.5893
5.8446
5.2566
6.3446
3.3195
3.3195
0.762
1.4522
2.9272
2.2369
0.3696
0.3696
0.3696
0.3696
1.8815
1.6546
0.8076
2.2246
4.6546
5.4646
3.9646
4.7195
4.1872
3.6864
4.2187
0.3967
0
0.7819
6.4272
5.7369
5.064
5.8459
5.4492
5.8076
6.6546
6.8815
14.187
14.187
11.6886
11.6886
9.1902
9.1902
6.9385
8
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8
12
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
854
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB8004400000000000000000000000001600000003C408000000000004001C000001E04184800000C0CE1DF063397976A1402A80327727470D28C3D2730A01DB819BE5CD88C6EBAC4F93B9639A0EEC813C8A96790C0200E00800080000800000100010000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one;trihydrate;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one;trihydrate;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one;trihydrate;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one;trihydrate;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-ethoxy-5-(4-ethylpiperazino)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one;trihydrate;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H32N6O4S.ClH.3H2O/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H;3*1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FBCDRHDULQYRTB-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
578.228946
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H39ClN6O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
579.10976
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.O.O.O.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.O.O.O.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
121
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
578.228946
38
0
0
0
0
0
0
0
5
21