2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine

C10H10BrF2N5O — CID 166568093

IUPAC2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine
SMILESCC(Br)c1ncnn1-c1ncc(OCC(F)F)cn1
InChIInChI=1S/C10H10BrF2N5O/c1-6(11)9-16-5-17-18(9)10-14-2-7(3-15-10)19-4-8(12)13/h2-3,5-6,8H,4H2,1H3
InChIKeyUKACKKVWBZPSEM-UHFFFAOYSA-N
MW334.12 g/mol
LogP2.16
Rot. Bonds5

About 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine

2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine (PubChem CID 166568093) has the molecular formula C10H10BrF2N5O and a molecular weight of 334.12 g/mol. Its IUPAC name is 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine.

Molecular Properties

Compound Name2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine
PubChem CID166568093
Molecular FormulaC10H10BrF2N5O
Molecular Weight334.12 g/mol
Exact Mass333.00
IUPAC Name2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine
SMILESCC(Br)c1ncnn1-c1ncc(OCC(F)F)cn1
InChIInChI=1S/C10H10BrF2N5O/c1-6(11)9-16-5-17-18(9)10-14-2-7(3-15-10)19-4-8(12)13/h2-3,5-6,8H,4H2,1H3
InChIKeyUKACKKVWBZPSEM-UHFFFAOYSA-N
XLogP2.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine?
The IUPAC name of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine (CID 166568093) is 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine.
What is the SMILES notation for 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine?
The canonical SMILES for 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine is CC(Br)c1ncnn1-c1ncc(OCC(F)F)cn1.
What is the InChIKey of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine?
The InChIKey is UKACKKVWBZPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2N5O/c1-6(11)9-16-5-17-18(9)10-14-2-7(3-15-10)19-4-8(12)13/h2-3,5-6,8H,4H2,1H3.
What are the key properties of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine?
2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine has a molecular weight of 334.12 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine is sourced from PubChem (CID 166568093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).