1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine

C16H16BrFN6O2 — CID 4727302

IUPAC1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine
SMILESCOc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C16H16BrFN6O2/c1-25-14-7-10(8-20-24-16(19)21-22-23-24)6-12(17)15(14)26-9-11-4-2-3-5-13(11)18/h2-7,20H,8-9H2,1H3,(H2,19,21,23)
InChIKeyNHPUISAOZKNMNB-UHFFFAOYSA-N
MW423.25 g/mol
LogP2.49
Rot. Bonds7

About 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine

1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine (PubChem CID 4727302) has the molecular formula C16H16BrFN6O2 and a molecular weight of 423.25 g/mol. Its IUPAC name is 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine.

Molecular Properties

Compound Name1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine
PubChem CID4727302
Molecular FormulaC16H16BrFN6O2
Molecular Weight423.25 g/mol
Exact Mass422.05
IUPAC Name1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine
SMILESCOc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C16H16BrFN6O2/c1-25-14-7-10(8-20-24-16(19)21-22-23-24)6-12(17)15(14)26-9-11-4-2-3-5-13(11)18/h2-7,20H,8-9H2,1H3,(H2,19,21,23)
InChIKeyNHPUISAOZKNMNB-UHFFFAOYSA-N
XLogP2.49
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine?
The IUPAC name of 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine (CID 4727302) is 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine.
What is the SMILES notation for 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine?
The canonical SMILES for 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine is COc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine?
The InChIKey is NHPUISAOZKNMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN6O2/c1-25-14-7-10(8-20-24-16(19)21-22-23-24)6-12(17)15(14)26-9-11-4-2-3-5-13(11)18/h2-7,20H,8-9H2,1H3,(H2,19,21,23).
What are the key properties of 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine?
1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine has a molecular weight of 423.25 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]tetrazole-1,5-diamine is sourced from PubChem (CID 4727302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).