1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine

C9H10F2N6O — CID 166568105

IUPAC1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncnn1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C9H10F2N6O/c1-5(12)7-15-4-16-17(7)9-13-2-6(3-14-9)18-8(10)11/h2-5,8H,12H2,1H3
InChIKeyBZWQBTBTASTERT-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine

1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 166568105) has the molecular formula C9H10F2N6O and a molecular weight of 256.22 g/mol. Its IUPAC name is 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID166568105
Molecular FormulaC9H10F2N6O
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncnn1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C9H10F2N6O/c1-5(12)7-15-4-16-17(7)9-13-2-6(3-14-9)18-8(10)11/h2-5,8H,12H2,1H3
InChIKeyBZWQBTBTASTERT-UHFFFAOYSA-N
XLogP0.68
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine (CID 166568105) is 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncnn1-c1ncc(OC(F)F)cn1.
What is the InChIKey of 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is BZWQBTBTASTERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6O/c1-5(12)7-15-4-16-17(7)9-13-2-6(3-14-9)18-8(10)11/h2-5,8H,12H2,1H3.
What are the key properties of 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 256.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 166568105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).