4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane

C14H16F3N5O — CID 166306965

IUPAC4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane
SMILESCc1cc(C(F)(F)F)cc(N2CCOCC(n3cncn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c1-10-4-11(14(15,16)17)5-13(20-10)21-2-3-23-7-12(6-21)22-9-18-8-19-22/h4-5,8-9,12H,2-3,6-7H2,1H3
InChIKeyNPLNGEYVBZFALF-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.08
Rot. Bonds2

About 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane

4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane (PubChem CID 166306965) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane
PubChem CID166306965
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane
SMILESCc1cc(C(F)(F)F)cc(N2CCOCC(n3cncn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c1-10-4-11(14(15,16)17)5-13(20-10)21-2-3-23-7-12(6-21)22-9-18-8-19-22/h4-5,8-9,12H,2-3,6-7H2,1H3
InChIKeyNPLNGEYVBZFALF-UHFFFAOYSA-N
XLogP2.08
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane?
The IUPAC name of 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane (CID 166306965) is 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane.
What is the SMILES notation for 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane?
The canonical SMILES for 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane is Cc1cc(C(F)(F)F)cc(N2CCOCC(n3cncn3)C2)n1.
What is the InChIKey of 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane?
The InChIKey is NPLNGEYVBZFALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-10-4-11(14(15,16)17)5-13(20-10)21-2-3-23-7-12(6-21)22-9-18-8-19-22/h4-5,8-9,12H,2-3,6-7H2,1H3.
What are the key properties of 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane?
4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane has a molecular weight of 327.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-(1,2,4-triazol-1-yl)-1,4-oxazepane is sourced from PubChem (CID 166306965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).