4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one

C14H18FN3O2 — CID 50982216

IUPAC4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)OCc1n[nH]c(=O)n1[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2/c1-9(2)20-8-13-16-17-14(19)18(13)10(3)11-4-6-12(15)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyXPBJFWBCHTUOQV-SNVBAGLBSA-N
MW279.32 g/mol
LogP2.24
Rot. Bonds5

About 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one

4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50982216) has the molecular formula C14H18FN3O2 and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID50982216
Molecular FormulaC14H18FN3O2
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)OCc1n[nH]c(=O)n1[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2/c1-9(2)20-8-13-16-17-14(19)18(13)10(3)11-4-6-12(15)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyXPBJFWBCHTUOQV-SNVBAGLBSA-N
XLogP2.24
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one (CID 50982216) is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one is CC(C)OCc1n[nH]c(=O)n1[C@H](C)c1ccc(F)cc1.
What is the InChIKey of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is XPBJFWBCHTUOQV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9(2)20-8-13-16-17-14(19)18(13)10(3)11-4-6-12(15)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,17,19)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 279.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50982216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).