4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one

C8H5F3N4O2 — CID 136967601

IUPAC4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
SMILES[3H]c1c(OC(F)(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C8H5F3N4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)/i4T
InChIKeyXZJPOAMKGOAFCK-IBTRZKOZSA-N
MW248.16 g/mol
LogP0.85
Rot. Bonds2

About 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one

4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one (PubChem CID 136967601) has the molecular formula C8H5F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
PubChem CID136967601
Molecular FormulaC8H5F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
SMILES[3H]c1c(OC(F)(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C8H5F3N4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)/i4T
InChIKeyXZJPOAMKGOAFCK-IBTRZKOZSA-N
XLogP0.85
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
CID 136967600
4-(3-fluoro-2-tritiophenyl)-1H-tetrazol-5-one
CID 136967579
4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one
CID 137132172
4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one
CID 135513824
2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one
CID 87967895
4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 175954084
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 86567002
5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
CID 53193015
trifluoromethoxybenzene
CID 157402708
3-[3-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
CID 133091648
7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59538412
1-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 68640570

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one (CID 136967601) is 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one is [3H]c1c(OC(F)(F)F)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
The InChIKey is XZJPOAMKGOAFCK-IBTRZKOZSA-N. The full InChI is InChI=1S/C8H5F3N4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)/i4T.
What are the key properties of 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one?
4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one has a molecular weight of 248.16 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136967601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).