2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone

C13H14FN5O2S — CID 855572

IUPAC2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C13H14FN5O2S/c14-10-2-1-3-11(8-10)19-13(15-16-17-19)22-9-12(20)18-4-6-21-7-5-18/h1-3,8H,4-7,9H2
InChIKeyIUMWYHPEGIIOTD-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.75
Rot. Bonds4

About 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 855572) has the molecular formula C13H14FN5O2S and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID855572
Molecular FormulaC13H14FN5O2S
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C13H14FN5O2S/c14-10-2-1-3-11(8-10)19-13(15-16-17-19)22-9-12(20)18-4-6-21-7-5-18/h1-3,8H,4-7,9H2
InChIKeyIUMWYHPEGIIOTD-UHFFFAOYSA-N
XLogP0.75
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone (CID 855572) is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone is O=C(CSc1nnnn1-c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is IUMWYHPEGIIOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2S/c14-10-2-1-3-11(8-10)19-13(15-16-17-19)22-9-12(20)18-4-6-21-7-5-18/h1-3,8H,4-7,9H2.
What are the key properties of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone?
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 323.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 855572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).