1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one

C14H13BrF2N4O2 — CID 134121646

IUPAC1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one
SMILESC#CC(C)Oc1cc(-n2nnn(CCCF)c2=O)c(F)cc1Br
InChIInChI=1S/C14H13BrF2N4O2/c1-3-9(2)23-13-8-12(11(17)7-10(13)15)21-14(22)20(18-19-21)6-4-5-16/h1,7-9H,4-6H2,2H3
InChIKeySWKCPJFHLUIAOX-UHFFFAOYSA-N
MW387.18 g/mol
LogP2.09
Rot. Bonds6

About 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one

1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one (PubChem CID 134121646) has the molecular formula C14H13BrF2N4O2 and a molecular weight of 387.18 g/mol. Its IUPAC name is 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one.

Molecular Properties

Compound Name1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one
PubChem CID134121646
Molecular FormulaC14H13BrF2N4O2
Molecular Weight387.18 g/mol
Exact Mass386.02
IUPAC Name1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one
SMILESC#CC(C)Oc1cc(-n2nnn(CCCF)c2=O)c(F)cc1Br
InChIInChI=1S/C14H13BrF2N4O2/c1-3-9(2)23-13-8-12(11(17)7-10(13)15)21-14(22)20(18-19-21)6-4-5-16/h1,7-9H,4-6H2,2H3
InChIKeySWKCPJFHLUIAOX-UHFFFAOYSA-N
XLogP2.09
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one
CID 171984894
1-(4-chloro-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one
CID 14551615
2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5-dimethylpyridazin-3-one
CID 59875300
1-(2,4-dichloro-5-methoxyphenyl)-4-(2-fluoroethyl)tetrazol-5-one
CID 14774813
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14277011
3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265589
3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265617
1-[2-(2-aminoethoxy)-4-fluoro-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
CID 152806543
1-(2,4-dichloro-5-methoxyphenyl)-4-propyltetrazol-5-one
CID 3437914
2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile
CID 171984873
1-[4-fluoro-2-[(2R)-2-hydroxypropoxy]-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
CID 134331823

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one?
The IUPAC name of 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one (CID 134121646) is 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one.
What is the SMILES notation for 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one?
The canonical SMILES for 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one is C#CC(C)Oc1cc(-n2nnn(CCCF)c2=O)c(F)cc1Br.
What is the InChIKey of 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one?
The InChIKey is SWKCPJFHLUIAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N4O2/c1-3-9(2)23-13-8-12(11(17)7-10(13)15)21-14(22)20(18-19-21)6-4-5-16/h1,7-9H,4-6H2,2H3.
What are the key properties of 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one?
1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one has a molecular weight of 387.18 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one is sourced from PubChem (CID 134121646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).