1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one

C22H16F4N4O2 — CID 121381109

IUPAC1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1c(F)c(F)c(-c2ccccc2)c(F)c1F
InChIInChI=1S/C22H16F4N4O2/c1-12-7-6-10-15(30-22(31)29(2)27-28-30)14(12)11-32-21-19(25)17(23)16(18(24)20(21)26)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3
InChIKeyVVNJZICQOHZZRP-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.08
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one (PubChem CID 121381109) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
PubChem CID121381109
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1c(F)c(F)c(-c2ccccc2)c(F)c1F
InChIInChI=1S/C22H16F4N4O2/c1-12-7-6-10-15(30-22(31)29(2)27-28-30)14(12)11-32-21-19(25)17(23)16(18(24)20(21)26)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3
InChIKeyVVNJZICQOHZZRP-UHFFFAOYSA-N
XLogP4.08
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118907869
1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121374924
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-methyl-4-[3-methyl-2-[(2-methyl-4-phenylphenyl)methoxy]phenyl]tetrazol-5-one
CID 122506529
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049184
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578
1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965502
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[2-[[5-(4-fluorophenyl)-6-methyl-2-pyridinyl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121387065
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one (CID 121381109) is 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1COc1c(F)c(F)c(-c2ccccc2)c(F)c1F.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?
The InChIKey is VVNJZICQOHZZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-12-7-6-10-15(30-22(31)29(2)27-28-30)14(12)11-32-21-19(25)17(23)16(18(24)20(21)26)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one has a molecular weight of 444.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 121381109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).