4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane

C13H23FN4 — CID 103983781

IUPAC4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane
SMILESCC(C)Cn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C13H23FN4/c1-11(2)9-18-12(16-10-17-18)8-13(14)4-3-6-15-7-5-13/h10-11,15H,3-9H2,1-2H3
InChIKeyMSPYOQFUQKYGLN-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.96
Rot. Bonds4

About 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane

4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 103983781) has the molecular formula C13H23FN4 and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID103983781
Molecular FormulaC13H23FN4
Molecular Weight254.35 g/mol
Exact Mass254.19
IUPAC Name4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane
SMILESCC(C)Cn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C13H23FN4/c1-11(2)9-18-12(16-10-17-18)8-13(14)4-3-6-15-7-5-13/h10-11,15H,3-9H2,1-2H3
InChIKeyMSPYOQFUQKYGLN-UHFFFAOYSA-N
XLogP1.96
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane (CID 103983781) is 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane is CC(C)Cn1ncnc1CC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is MSPYOQFUQKYGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN4/c1-11(2)9-18-12(16-10-17-18)8-13(14)4-3-6-15-7-5-13/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane?
4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 254.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 103983781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).