60158813
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2.5843
4.2483
3.2734
3.8144
7.763
6.6831
5.1493
5.6493
4.2399
5.8572
5.0661
6.0503
6.2728
4.6493
4.0258
6.0832
5.1493
6.8321
5.5199
4.2833
4.5203
3.2985
4.2833
8.5448
3.1199
2.1786
3.8828
2
3.7042
2.7628
5.9808
6.8314
6.6594
4.7873
4.0907
3.6392
3.4672
6.5866
6.527
5.3614
5.7599
3.7463
4.141
2.6785
3.1939
3.7463
4.8202
8.1582
9.0295
8.9314
1.7056
4.4664
1.4163
4.1772
5.8403
-2.9065
-3.129
-3.8074
-3.1646
-4.5188
-3.3403
-1.1497
1.5673
1.5189
2.1306
-2.9065
-1.9315
-1.1497
-1.9315
-0.2487
-4.3403
-3.53
0.5775
-4.8403
0.6074
1.9046
-5.8403
-3.7881
2.8886
3.2259
3.5352
4.2098
4.5191
4.8564
-3.5226
-2.2005
-1.4468
-0.5452
-0.8807
-1.4468
-2.2005
-0.6107
0.1842
-4.923
-4.2327
-4.5303
0.117
1.9015
1.2935
-6.1503
-6.1503
-4.2728
-4.1747
-3.3034
2.825
3.326
4.419
4.92
8
8
8
8
3
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8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
696
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
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
00000371E07BB80044000000000000000000000000016000000030000000058000000001C000001E06084000000C2AC5DE26BE8893080402AA0334F74C70C2040431970018D801B876880A602AC1D331952008628000D888071080000E04000000000000000800000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-allyl-5-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[[1-[(4-chlorophenyl)methyl]-4-triazolyl]methyl]-1,1-dioxo-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylic acid methyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-1,1-bis(oxidanylidene)-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-allyl-5-[[1-(4-chlorobenzyl)triazol-4-yl]methyl]-1,1-diketo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H24ClN5O4S/c1-3-8-25-18(19(26)29-2)14-23(9-10-30(25,27)28)12-17-13-24(22-21-17)11-15-4-6-16(20)7-5-15/h3-7,13,18H,1,8-12,14H2,2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KJMMXTCAEOGDHL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
453.123753
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H24ClN5O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
453.94296
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)C1CN(CCS(=O)(=O)N1CC=C)CC2=CN(N=N2)CC3=CC=C(C=C3)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)C1CN(CCS(=O)(=O)N1CC=C)CC2=CN(N=N2)CC3=CC=C(C=C3)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
453.123753
30
1
0
1
0
0
0
0
1
1