1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C18H19FN4O2 — CID 118244060

IUPAC1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C)c(OCc2c(F)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C18H19FN4O2/c1-11-8-13(3)17(9-12(11)2)25-10-14-15(19)6-5-7-16(14)23-18(24)22(4)20-21-23/h5-9H,10H2,1-4H3
InChIKeyJUCGUYJXXPRWIF-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.61
Rot. Bonds4

About 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118244060) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118244060
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C)c(OCc2c(F)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C18H19FN4O2/c1-11-8-13(3)17(9-12(11)2)25-10-14-15(19)6-5-7-16(14)23-18(24)22(4)20-21-23/h5-9H,10H2,1-4H3
InChIKeyJUCGUYJXXPRWIF-UHFFFAOYSA-N
XLogP2.61
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 140721163
1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244092
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[2-[[5-(4-chlorophenyl)-2-fluorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965545
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804089
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 118244060) is 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(C)c(OCc2c(F)cccc2-n2nnn(C)c2=O)cc1C.
What is the InChIKey of 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is JUCGUYJXXPRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-11-8-13(3)17(9-12(11)2)25-10-14-15(19)6-5-7-16(14)23-18(24)22(4)20-21-23/h5-9H,10H2,1-4H3.
What are the key properties of 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 342.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118244060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).