1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide

C16H16FN5O3 — CID 146150253

IUPAC1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide
SMILESCOCc1cc(CNC(=O)c2cn(Cc3cccc(F)c3)nn2)on1
InChIInChI=1S/C16H16FN5O3/c1-24-10-13-6-14(25-20-13)7-18-16(23)15-9-22(21-19-15)8-11-3-2-4-12(17)5-11/h2-6,9H,7-8,10H2,1H3,(H,18,23)
InChIKeyNVVXFGYWVZYGNR-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.53
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide (PubChem CID 146150253) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide
PubChem CID146150253
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide
SMILESCOCc1cc(CNC(=O)c2cn(Cc3cccc(F)c3)nn2)on1
InChIInChI=1S/C16H16FN5O3/c1-24-10-13-6-14(25-20-13)7-18-16(23)15-9-22(21-19-15)8-11-3-2-4-12(17)5-11/h2-6,9H,7-8,10H2,1H3,(H,18,23)
InChIKeyNVVXFGYWVZYGNR-UHFFFAOYSA-N
XLogP1.53
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide (CID 146150253) is 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide is COCc1cc(CNC(=O)c2cn(Cc3cccc(F)c3)nn2)on1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide?
The InChIKey is NVVXFGYWVZYGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-24-10-13-6-14(25-20-13)7-18-16(23)15-9-22(21-19-15)8-11-3-2-4-12(17)5-11/h2-6,9H,7-8,10H2,1H3,(H,18,23).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide has a molecular weight of 345.33 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 146150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).