1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole

C15H10FN5 — CID 59981838

IUPAC1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole
SMILES[C-]#[N+]c1ccc(-c2nnnn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C15H10FN5/c1-17-14-8-4-12(5-9-14)15-18-19-20-21(15)10-11-2-6-13(16)7-3-11/h2-9H,10H2
InChIKeyOHURVNFZFNYPEG-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.08
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole

1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole (PubChem CID 59981838) has the molecular formula C15H10FN5 and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole
PubChem CID59981838
Molecular FormulaC15H10FN5
Molecular Weight279.28 g/mol
Exact Mass279.09
IUPAC Name1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole
SMILES[C-]#[N+]c1ccc(-c2nnnn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C15H10FN5/c1-17-14-8-4-12(5-9-14)15-18-19-20-21(15)10-11-2-6-13(16)7-3-11/h2-9H,10H2
InChIKeyOHURVNFZFNYPEG-UHFFFAOYSA-N
XLogP3.08
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole (CID 59981838) is 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole is [C-]#[N+]c1ccc(-c2nnnn2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole?
The InChIKey is OHURVNFZFNYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5/c1-17-14-8-4-12(5-9-14)15-18-19-20-21(15)10-11-2-6-13(16)7-3-11/h2-9H,10H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole?
1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole has a molecular weight of 279.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-(4-isocyanophenyl)tetrazole is sourced from PubChem (CID 59981838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).