5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione

C17H18FN5O4 — CID 136822802

IUPAC5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC[C@H](O)Cn1nc(COc2ccc(F)cc2)nc1-c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H18FN5O4/c1-2-11(24)8-23-15(13-7-19-17(26)21-16(13)25)20-14(22-23)9-27-12-5-3-10(18)4-6-12/h3-7,11,24H,2,8-9H2,1H3,(H2,19,21,25,26)/t11-/m0/s1
InChIKeyRYWHPLDYCSYHOE-NSHDSACASA-N
MW375.36 g/mol
LogP0.81
Rot. Bonds7

About 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 136822802) has the molecular formula C17H18FN5O4 and a molecular weight of 375.36 g/mol. Its IUPAC name is 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID136822802
Molecular FormulaC17H18FN5O4
Molecular Weight375.36 g/mol
Exact Mass375.13
IUPAC Name5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC[C@H](O)Cn1nc(COc2ccc(F)cc2)nc1-c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H18FN5O4/c1-2-11(24)8-23-15(13-7-19-17(26)21-16(13)25)20-14(22-23)9-27-12-5-3-10(18)4-6-12/h3-7,11,24H,2,8-9H2,1H3,(H2,19,21,25,26)/t11-/m0/s1
InChIKeyRYWHPLDYCSYHOE-NSHDSACASA-N
XLogP0.81
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(2-methylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]butan-2-ol
CID 131933993
1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole
CID 131940804
(2R)-1-[3-ethyl-5-(4-methyl-2-phenylpyrimidin-5-yl)-1,2,4-triazol-1-yl]butan-2-ol
CID 97452196
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 60612567
2-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117257810
2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74238916
methyl 2-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117257964
1-ethyl-5-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 117217340
2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168297
(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride
CID 154915307
4-[2-[(2R)-2-hydroxybutyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-1-methylquinolin-2-one
CID 97434373
1-(4-chloro-5-methylpyrazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 109411962

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione (CID 136822802) is 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione is CC[C@H](O)Cn1nc(COc2ccc(F)cc2)nc1-c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is RYWHPLDYCSYHOE-NSHDSACASA-N. The full InChI is InChI=1S/C17H18FN5O4/c1-2-11(24)8-23-15(13-7-19-17(26)21-16(13)25)20-14(22-23)9-27-12-5-3-10(18)4-6-12/h3-7,11,24H,2,8-9H2,1H3,(H2,19,21,25,26)/t11-/m0/s1.
What are the key properties of 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 375.36 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 136822802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).