5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

C14H13F2N5O — CID 56898746

IUPAC5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2cn(Cc3c(F)cccc3F)nn2)n1
InChIInChI=1S/C14H13F2N5O/c1-8(2)13-17-14(22-19-13)12-7-21(20-18-12)6-9-10(15)4-3-5-11(9)16/h3-5,7-8H,6H2,1-2H3
InChIKeyKAHLCPHYDSBYBT-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.78
Rot. Bonds4

About 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 56898746) has the molecular formula C14H13F2N5O and a molecular weight of 305.29 g/mol. Its IUPAC name is 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID56898746
Molecular FormulaC14H13F2N5O
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2cn(Cc3c(F)cccc3F)nn2)n1
InChIInChI=1S/C14H13F2N5O/c1-8(2)13-17-14(22-19-13)12-7-21(20-18-12)6-9-10(15)4-3-5-11(9)16/h3-5,7-8H,6H2,1-2H3
InChIKeyKAHLCPHYDSBYBT-UHFFFAOYSA-N
XLogP2.78
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 56898746) is 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(-c2cn(Cc3c(F)cccc3F)nn2)n1.
What is the InChIKey of 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is KAHLCPHYDSBYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O/c1-8(2)13-17-14(22-19-13)12-7-21(20-18-12)6-9-10(15)4-3-5-11(9)16/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 305.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 56898746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).