3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide

C14H16FN3O3S — CID 136557085

IUPAC3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESCC(Oc1ccc(F)cc1)c1nnc2n1CCS(=O)(=O)CC2
InChIInChI=1S/C14H16FN3O3S/c1-10(21-12-4-2-11(15)3-5-12)14-17-16-13-6-8-22(19,20)9-7-18(13)14/h2-5,10H,6-9H2,1H3
InChIKeyOUXALWLWCDPLLP-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.53
Rot. Bonds3

About 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide

3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (PubChem CID 136557085) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide.

Molecular Properties

Compound Name3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
PubChem CID136557085
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESCC(Oc1ccc(F)cc1)c1nnc2n1CCS(=O)(=O)CC2
InChIInChI=1S/C14H16FN3O3S/c1-10(21-12-4-2-11(15)3-5-12)14-17-16-13-6-8-22(19,20)9-7-18(13)14/h2-5,10H,6-9H2,1H3
InChIKeyOUXALWLWCDPLLP-UHFFFAOYSA-N
XLogP1.53
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The IUPAC name of 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (CID 136557085) is 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide.
What is the SMILES notation for 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The canonical SMILES for 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is CC(Oc1ccc(F)cc1)c1nnc2n1CCS(=O)(=O)CC2.
What is the InChIKey of 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The InChIKey is OUXALWLWCDPLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-10(21-12-4-2-11(15)3-5-12)14-17-16-13-6-8-22(19,20)9-7-18(13)14/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide has a molecular weight of 325.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is sourced from PubChem (CID 136557085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).