5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine

C16H15FN4O — CID 118135330

IUPAC5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2n[nH]c(-c3cccc(CF)c3)n2)cc1
InChIInChI=1S/C16H15FN4O/c1-22-14-7-5-13(6-8-14)18-16-19-15(20-21-16)12-4-2-3-11(9-12)10-17/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeyBQLPLQYYJHQMES-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.69
Rot. Bonds5

About 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine

5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 118135330) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID118135330
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2n[nH]c(-c3cccc(CF)c3)n2)cc1
InChIInChI=1S/C16H15FN4O/c1-22-14-7-5-13(6-8-14)18-16-19-15(20-21-16)12-4-2-3-11(9-12)10-17/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeyBQLPLQYYJHQMES-UHFFFAOYSA-N
XLogP3.69
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine (CID 118135330) is 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine is COc1ccc(Nc2n[nH]c(-c3cccc(CF)c3)n2)cc1.
What is the InChIKey of 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is BQLPLQYYJHQMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-22-14-7-5-13(6-8-14)18-16-19-15(20-21-16)12-4-2-3-11(9-12)10-17/h2-9H,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 298.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 118135330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).