3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H18FN5O2 — CID 46964151

IUPAC3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1C(c2ccc(F)cc2)=NOC1C(=O)NCC(C)n1cncn1
InChIInChI=1S/C16H18FN5O2/c1-10(22-9-18-8-20-22)7-19-16(23)15-11(2)14(21-24-15)12-3-5-13(17)6-4-12/h3-6,8-11,15H,7H2,1-2H3,(H,19,23)
InChIKeyYRWTYVLKJWIIKV-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.53
Rot. Bonds5

About 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 46964151) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID46964151
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1C(c2ccc(F)cc2)=NOC1C(=O)NCC(C)n1cncn1
InChIInChI=1S/C16H18FN5O2/c1-10(22-9-18-8-20-22)7-19-16(23)15-11(2)14(21-24-15)12-3-5-13(17)6-4-12/h3-6,8-11,15H,7H2,1-2H3,(H,19,23)
InChIKeyYRWTYVLKJWIIKV-UHFFFAOYSA-N
XLogP1.53
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 46964151) is 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CC1C(c2ccc(F)cc2)=NOC1C(=O)NCC(C)n1cncn1.
What is the InChIKey of 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YRWTYVLKJWIIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-10(22-9-18-8-20-22)7-19-16(23)15-11(2)14(21-24-15)12-3-5-13(17)6-4-12/h3-6,8-11,15H,7H2,1-2H3,(H,19,23).
What are the key properties of 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46964151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).