1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one

C16H16FN5O — CID 142678345

IUPAC1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cc(Cn2nnn(-c3ccccc3CF)c2=O)ccc1N
InChIInChI=1S/C16H16FN5O/c1-11-8-12(6-7-14(11)18)10-21-16(23)22(20-19-21)15-5-3-2-4-13(15)9-17/h2-8H,9-10,18H2,1H3
InChIKeySZGKPJPGDDETCP-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.84
Rot. Bonds4

About 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one

1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one (PubChem CID 142678345) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one
PubChem CID142678345
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cc(Cn2nnn(-c3ccccc3CF)c2=O)ccc1N
InChIInChI=1S/C16H16FN5O/c1-11-8-12(6-7-14(11)18)10-21-16(23)22(20-19-21)15-5-3-2-4-13(15)9-17/h2-8H,9-10,18H2,1H3
InChIKeySZGKPJPGDDETCP-UHFFFAOYSA-N
XLogP1.84
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one (CID 142678345) is 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one is Cc1cc(Cn2nnn(-c3ccccc3CF)c2=O)ccc1N.
What is the InChIKey of 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is SZGKPJPGDDETCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-11-8-12(6-7-14(11)18)10-21-16(23)22(20-19-21)15-5-3-2-4-13(15)9-17/h2-8H,9-10,18H2,1H3.
What are the key properties of 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one?
1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 313.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-methylphenyl)methyl]-4-[2-(fluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 142678345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).