4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol

C14H18FN5O — CID 136751524

IUPAC4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
SMILESCC1CCN(c2n[nH]c(-c3ccc(O)cc3F)n2)CC1N
InChIInChI=1S/C14H18FN5O/c1-8-4-5-20(7-12(8)16)14-17-13(18-19-14)10-3-2-9(21)6-11(10)15/h2-3,6,8,12,21H,4-5,7,16H2,1H3,(H,17,18,19)
InChIKeyROWMXIHYGMHFMV-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.49
Rot. Bonds2

About 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol

4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol (PubChem CID 136751524) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
PubChem CID136751524
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
SMILESCC1CCN(c2n[nH]c(-c3ccc(O)cc3F)n2)CC1N
InChIInChI=1S/C14H18FN5O/c1-8-4-5-20(7-12(8)16)14-17-13(18-19-14)10-3-2-9(21)6-11(10)15/h2-3,6,8,12,21H,4-5,7,16H2,1H3,(H,17,18,19)
InChIKeyROWMXIHYGMHFMV-UHFFFAOYSA-N
XLogP1.49
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
The IUPAC name of 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol (CID 136751524) is 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol.
What is the SMILES notation for 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
The canonical SMILES for 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol is CC1CCN(c2n[nH]c(-c3ccc(O)cc3F)n2)CC1N.
What is the InChIKey of 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
The InChIKey is ROWMXIHYGMHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-8-4-5-20(7-12(8)16)14-17-13(18-19-14)10-3-2-9(21)6-11(10)15/h2-3,6,8,12,21H,4-5,7,16H2,1H3,(H,17,18,19).
What are the key properties of 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol?
4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol has a molecular weight of 291.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol is sourced from PubChem (CID 136751524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).