3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C18H14FN5O3S — CID 7957867

IUPAC3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESC[C@H](Oc1ccc(F)cc1)c1nnc(SCn2nnc3ccccc3c2=O)o1
InChIInChI=1S/C18H14FN5O3S/c1-11(26-13-8-6-12(19)7-9-13)16-21-22-18(27-16)28-10-24-17(25)14-4-2-3-5-15(14)20-23-24/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyJWSAAOOBQKFGGN-NSHDSACASA-N
MW399.41 g/mol
LogP3.20
Rot. Bonds6

About 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 7957867) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID7957867
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESC[C@H](Oc1ccc(F)cc1)c1nnc(SCn2nnc3ccccc3c2=O)o1
InChIInChI=1S/C18H14FN5O3S/c1-11(26-13-8-6-12(19)7-9-13)16-21-22-18(27-16)28-10-24-17(25)14-4-2-3-5-15(14)20-23-24/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyJWSAAOOBQKFGGN-NSHDSACASA-N
XLogP3.20
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957782
N-benzyl-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7405326
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41061621
1-[2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 7405204
N-(2-acetylphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7405172
2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 24573617
N,N-bis(2-cyanoethyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 30341306
N-ethyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 42885289
1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 41169121
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7957814
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7957815

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 7957867) is 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is C[C@H](Oc1ccc(F)cc1)c1nnc(SCn2nnc3ccccc3c2=O)o1.
What is the InChIKey of 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is JWSAAOOBQKFGGN-NSHDSACASA-N. The full InChI is InChI=1S/C18H14FN5O3S/c1-11(26-13-8-6-12(19)7-9-13)16-21-22-18(27-16)28-10-24-17(25)14-4-2-3-5-15(14)20-23-24/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 399.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 7957867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).