1545083
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8.9579
5.973
5.135
2.5369
3.403
7.7331
8.2331
7.2331
7.7331
8.5421
9.4932
6.8671
6.9241
6.001
9.7011
10.2363
6.8671
7.7331
10.6521
11.1874
6.001
11.3953
7.7331
6.8671
4.269
3.403
10.1074
6.3301
6.8687
8.27
10.781
11.6481
5.4641
11.9849
8.27
6.8671
3.8705
4.6675
2
-0.1387
1.5086
-1.2702
-1.7702
-0.2702
1.2298
2.7686
2.7686
0.2298
1.8176
1.5086
-1.2702
1.8176
-1.7702
0.5304
2.1777
-0.2702
-1.7702
0.2214
1.8687
-2.7702
0.8905
-2.7702
-3.2702
-1.7702
-1.2702
2.7841
0.0398
3.2702
-1.4602
-0.3851
2.2835
-3.0802
0.6989
-3.0802
-3.8902
-2.2452
-2.2452
-1.4602
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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
601
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07BB000401000000000000000000000000100000000306000000000000000014000001E0458080001AC04E19806310E82620600AC0232F3280292080020200D1D8800660CB88D26A284B11F863828F4C8130BAA1790C0200E00000000000880000000000000110000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-[[3-(2-bromophenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-[[3-(2-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-[[3-(2-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-[[3-(2-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-[[3-(2-bromophenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C17H13BrN4O3S/c18-13-7-3-2-6-12(13)16-20-21-17(26)22(16)19-9-11-5-1-4-8-14(11)25-10-15(23)24/h1-9H,10H2,(H,21,26)(H,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
AWTXMWRFKJOIQJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
431.989173
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H13BrN4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
433.27912
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C=NN2C(=NNC2=S)C3=CC=CC=C3Br)OCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C=NN2C(=NNC2=S)C3=CC=CC=C3Br)OCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
119
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
431.989173
26
0
0
0
1
0
1
0
1
2