N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine

C17H21FN6O — CID 56862982

IUPACN-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCC(C)C(NCc1nc(Cc2ccccc2F)no1)c1ncnn1C
InChIInChI=1S/C17H21FN6O/c1-11(2)16(17-20-10-21-24(17)3)19-9-15-22-14(23-25-15)8-12-6-4-5-7-13(12)18/h4-7,10-11,16,19H,8-9H2,1-3H3
InChIKeyRVUJPJUBVPBUKK-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.41
Rot. Bonds7

About N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine

N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine (PubChem CID 56862982) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
PubChem CID56862982
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC NameN-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCC(C)C(NCc1nc(Cc2ccccc2F)no1)c1ncnn1C
InChIInChI=1S/C17H21FN6O/c1-11(2)16(17-20-10-21-24(17)3)19-9-15-22-14(23-25-15)8-12-6-4-5-7-13(12)18/h4-7,10-11,16,19H,8-9H2,1-3H3
InChIKeyRVUJPJUBVPBUKK-UHFFFAOYSA-N
XLogP2.41
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine (CID 56862982) is N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine.
What is the SMILES notation for N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The canonical SMILES for N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine is CC(C)C(NCc1nc(Cc2ccccc2F)no1)c1ncnn1C.
What is the InChIKey of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The InChIKey is RVUJPJUBVPBUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-11(2)16(17-20-10-21-24(17)3)19-9-15-22-14(23-25-15)8-12-6-4-5-7-13(12)18/h4-7,10-11,16,19H,8-9H2,1-3H3.
What are the key properties of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine has a molecular weight of 344.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine is sourced from PubChem (CID 56862982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).