4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one

C12H14FN3O2 — CID 50975227

IUPAC4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(F)cc1-n1c(CCCO)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2/c1-8-4-5-9(13)7-10(8)16-11(3-2-6-17)14-15-12(16)18/h4-5,7,17H,2-3,6H2,1H3,(H,15,18)
InChIKeySIQOBEAFQHJKQL-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.93
Rot. Bonds4

About 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one

4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 50975227) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID50975227
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(F)cc1-n1c(CCCO)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2/c1-8-4-5-9(13)7-10(8)16-11(3-2-6-17)14-15-12(16)18/h4-5,7,17H,2-3,6H2,1H3,(H,15,18)
InChIKeySIQOBEAFQHJKQL-UHFFFAOYSA-N
XLogP0.93
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one (CID 50975227) is 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one is Cc1ccc(F)cc1-n1c(CCCO)n[nH]c1=O.
What is the InChIKey of 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SIQOBEAFQHJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-8-4-5-9(13)7-10(8)16-11(3-2-6-17)14-15-12(16)18/h4-5,7,17H,2-3,6H2,1H3,(H,15,18).
What are the key properties of 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 251.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50975227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).