4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one

C9H7F3N4O — CID 137043624

IUPAC4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one
SMILESCc1cc(-n2nn[nH]c2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4O/c1-5-2-6(9(10,11)12)4-7(3-5)16-8(17)13-14-15-16/h2-4H,1H3,(H,13,15,17)
InChIKeyFNFLNHWXTUGZOT-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.28
Rot. Bonds1

About 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one

4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one (PubChem CID 137043624) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one
PubChem CID137043624
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one
SMILESCc1cc(-n2nn[nH]c2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4O/c1-5-2-6(9(10,11)12)4-7(3-5)16-8(17)13-14-15-16/h2-4H,1H3,(H,13,15,17)
InChIKeyFNFLNHWXTUGZOT-UHFFFAOYSA-N
XLogP1.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
CID 137153115
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
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
3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
CID 158371511
3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]pyrrole
CID 71025407
5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 151625432
4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
CID 136967601
5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid
CID 122448892
1-[3-ethyl-5-(trifluoromethyl)phenyl]-5-methyltetrazole
CID 143612480
2-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 58563433
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one (CID 137043624) is 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one is Cc1cc(-n2nn[nH]c2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one?
The InChIKey is FNFLNHWXTUGZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c1-5-2-6(9(10,11)12)4-7(3-5)16-8(17)13-14-15-16/h2-4H,1H3,(H,13,15,17).
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one?
4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one has a molecular weight of 244.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137043624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).