1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H20FN5O2 — CID 147338423

IUPAC1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1/C=N\OCCCc1ccccc1F
InChIInChI=1S/C19H20FN5O2/c1-14-7-5-11-18(25-19(26)24(2)22-23-25)16(14)13-21-27-12-6-9-15-8-3-4-10-17(15)20/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3/b21-13-
InChIKeyDCZVRKDXFQLZIG-BKUYFWCQSA-N
MW369.40 g/mol
LogP2.40
Rot. Bonds7

About 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 147338423) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID147338423
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1/C=N\OCCCc1ccccc1F
InChIInChI=1S/C19H20FN5O2/c1-14-7-5-11-18(25-19(26)24(2)22-23-25)16(14)13-21-27-12-6-9-15-8-3-4-10-17(15)20/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3/b21-13-
InChIKeyDCZVRKDXFQLZIG-BKUYFWCQSA-N
XLogP2.40
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one
CID 142358823
1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154038493
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172971771
1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 140721163
1-(3-ethyl-2-iodophenyl)-4-methyltetrazol-5-one
CID 126576418
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209
1-methyl-4-[2-(phenoxymethyl)phenyl]tetrazol-5-one
CID 134251488
1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-4-methyltetrazol-5-one
CID 122519662
1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121381109
1-methyl-4-[3-methyl-2-[(4-phenoxyphenyl)methoxy]phenyl]tetrazol-5-one
CID 118054264
1-methyl-4-[2-[(4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121331474

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 147338423) is 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1/C=N\OCCCc1ccccc1F.
What is the InChIKey of 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is DCZVRKDXFQLZIG-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-14-7-5-11-18(25-19(26)24(2)22-23-25)16(14)13-21-27-12-6-9-15-8-3-4-10-17(15)20/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3/b21-13-.
What are the key properties of 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 369.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-3-(2-fluorophenyl)propoxyiminomethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 147338423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).