2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole

C16H17FN4O3 — CID 56742172

IUPAC2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCOCc1ncn(Cc2nc(-c3ccc(OC)cc3F)oc2C)n1
InChIInChI=1S/C16H17FN4O3/c1-10-14(7-21-9-18-15(20-21)8-22-2)19-16(24-10)12-5-4-11(23-3)6-13(12)17/h4-6,9H,7-8H2,1-3H3
InChIKeyQBMLYPVFUBFIAY-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.58
Rot. Bonds6

About 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole

2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 56742172) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID56742172
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCOCc1ncn(Cc2nc(-c3ccc(OC)cc3F)oc2C)n1
InChIInChI=1S/C16H17FN4O3/c1-10-14(7-21-9-18-15(20-21)8-22-2)19-16(24-10)12-5-4-11(23-3)6-13(12)17/h4-6,9H,7-8H2,1-3H3
InChIKeyQBMLYPVFUBFIAY-UHFFFAOYSA-N
XLogP2.58
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole (CID 56742172) is 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole is COCc1ncn(Cc2nc(-c3ccc(OC)cc3F)oc2C)n1.
What is the InChIKey of 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is QBMLYPVFUBFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-10-14(7-21-9-18-15(20-21)8-22-2)19-16(24-10)12-5-4-11(23-3)6-13(12)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole?
2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 332.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methoxyphenyl)-4-[[3-(methoxymethyl)-1,2,4-triazol-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 56742172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).