4791851
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4.3665
3.6854
6.2633
4.4945
4.6453
6.2633
5.9543
3.1854
2.8764
2.9511
3.6942
2
3.159
5.4543
4.9543
5.4543
4.7732
4.6453
4.1854
4.9543
5.9543
3.6854
3.6854
2.8194
4.5515
2.8194
4.5515
3.6854
2.8222
3.9853
3.2056
2.1916
2.5525
3.2879
3.7654
1.4103
1.8084
5.2039
5.2872
4.0556
4.5898
6.3187
2.2825
5.0884
2.2825
5.0884
1.1873
-6.074
5.123
-1.4863
2.9474
2.9474
1.9964
-0.5352
-1.4863
2.5873
3.2564
2.8963
1.6092
3.5352
1.9964
4.5352
0.2738
5.123
-0.5352
6.074
6.074
-2.074
-3.074
-3.574
-3.574
-4.574
-4.574
-5.074
3.1938
3.8039
3.6382
3.486
1.4803
1.0027
1.7381
3.0879
2.3067
-0.1722
0.6205
4.9314
6.5756
6.5756
-3.264
-3.264
-4.884
-4.884
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
497
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB100400000000000000000000000000162C4800030000000000000000001FC00001F04080000000D04E5DB0EB314870C1448AA02AB72B40492D80B6E20B01FC821BE0CD88E2EB284BD3B8F3928E4C81398A98798D9228E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-fluorophenyl)-5-[[5-(2-furyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-fluorophenyl)-5-[[[5-(2-furanyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]thio]methyl]-1,3,4-oxadiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-fluorophenyl)-5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-fluorophenyl)-5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-fluorophenyl)-5-[[[5-(2-furyl)-4-isobutyl-1,2,4-triazol-3-yl]thio]methyl]-1,3,4-oxadiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H18FN5O2S/c1-12(2)10-25-17(15-4-3-9-26-15)22-24-19(25)28-11-16-21-23-18(27-16)13-5-7-14(20)8-6-13/h3-9,12H,10-11H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UZDDGIIKPRPJHT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
399.116524
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H18FN5O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
399.441923
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CN1C(=NN=C1SCC2=NN=C(O2)C3=CC=C(C=C3)F)C4=CC=CO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CN1C(=NN=C1SCC2=NN=C(O2)C3=CC=C(C=C3)F)C4=CC=CO4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
108
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
399.116524
28
0
0
0
0
0
0
0
1
1