4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

C16H15FN4O — CID 43840042

IUPAC4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCOc1cccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H15FN4O/c1-22-14-4-2-3-11(9-14)16-19-15(20-21-16)10-18-13-7-5-12(17)6-8-13/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyTZEBLWWASNXVBN-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.23
Rot. Bonds5

About 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 43840042) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID43840042
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCOc1cccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H15FN4O/c1-22-14-4-2-3-11(9-14)16-19-15(20-21-16)10-18-13-7-5-12(17)6-8-13/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyTZEBLWWASNXVBN-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 43840042) is 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is COc1cccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is TZEBLWWASNXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-22-14-4-2-3-11(9-14)16-19-15(20-21-16)10-18-13-7-5-12(17)6-8-13/h2-9,18H,10H2,1H3,(H,19,20,21).
What are the key properties of 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 298.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 43840042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).