1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one

C13H18FN5O2 — CID 152806543

IUPAC1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
SMILESCC(C)c1cc(-n2nnn(C)c2=O)c(OCCN)cc1F
InChIInChI=1S/C13H18FN5O2/c1-8(2)9-6-11(19-13(20)18(3)16-17-19)12(7-10(9)14)21-5-4-15/h6-8H,4-5,15H2,1-3H3
InChIKeySPPMGQGDXXBFNO-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.57
Rot. Bonds5

About 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one

1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one (PubChem CID 152806543) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
PubChem CID152806543
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
SMILESCC(C)c1cc(-n2nnn(C)c2=O)c(OCCN)cc1F
InChIInChI=1S/C13H18FN5O2/c1-8(2)9-6-11(19-13(20)18(3)16-17-19)12(7-10(9)14)21-5-4-15/h6-8H,4-5,15H2,1-3H3
InChIKeySPPMGQGDXXBFNO-UHFFFAOYSA-N
XLogP0.57
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-fluoro-2-[(2R)-2-hydroxypropoxy]-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
CID 134331823
1-[5-ethyl-4-fluoro-2-(2-hydroxyethoxy)phenyl]-4-methyltetrazol-5-one
CID 122531879
2-[4-tert-butyl-5-fluoro-2-(4-methyl-5-oxotetrazol-1-yl)phenoxy]acetamide
CID 121300602
1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
CID 122531861
1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
CID 121300535
1-[4-fluoro-5-methyl-2-(oxetan-2-ylmethoxy)phenyl]-4-methyltetrazol-5-one
CID 121300778
1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one
CID 90437653
1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one
CID 129253668
1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
CID 123648660
1-(2-cyclopropyl-4-methyl-5-propan-2-ylphenyl)-4-methyltetrazol-5-one
CID 134331825
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-ethoxy-2,4-difluoro-5-propan-2-ylbenzene
CID 71055564

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one (CID 152806543) is 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one is CC(C)c1cc(-n2nnn(C)c2=O)c(OCCN)cc1F.
What is the InChIKey of 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one?
The InChIKey is SPPMGQGDXXBFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O2/c1-8(2)9-6-11(19-13(20)18(3)16-17-19)12(7-10(9)14)21-5-4-15/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one?
1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one has a molecular weight of 295.32 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 152806543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).