2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine

C11H14FN5O — CID 167558393

IUPAC2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine
SMILESCC(C)(C)c1ncc(F)c(OCc2ncn[nH]2)n1
InChIInChI=1S/C11H14FN5O/c1-11(2,3)10-13-4-7(12)9(16-10)18-5-8-14-6-15-17-8/h4,6H,5H2,1-3H3,(H,14,15,17)
InChIKeyTVEBCTOGAMBSEH-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.61
Rot. Bonds3

About 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine

2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine (PubChem CID 167558393) has the molecular formula C11H14FN5O and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine
PubChem CID167558393
Molecular FormulaC11H14FN5O
Molecular Weight251.26 g/mol
Exact Mass251.12
IUPAC Name2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine
SMILESCC(C)(C)c1ncc(F)c(OCc2ncn[nH]2)n1
InChIInChI=1S/C11H14FN5O/c1-11(2,3)10-13-4-7(12)9(16-10)18-5-8-14-6-15-17-8/h4,6H,5H2,1-3H3,(H,14,15,17)
InChIKeyTVEBCTOGAMBSEH-UHFFFAOYSA-N
XLogP1.61
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine?
The IUPAC name of 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine (CID 167558393) is 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine?
The canonical SMILES for 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine is CC(C)(C)c1ncc(F)c(OCc2ncn[nH]2)n1.
What is the InChIKey of 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine?
The InChIKey is TVEBCTOGAMBSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O/c1-11(2,3)10-13-4-7(12)9(16-10)18-5-8-14-6-15-17-8/h4,6H,5H2,1-3H3,(H,14,15,17).
What are the key properties of 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine?
2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine has a molecular weight of 251.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine is sourced from PubChem (CID 167558393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).