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

C9H8BrF2N5O — CID 166568003

IUPAC2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine
SMILESCC(Br)c1ncnn1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C9H8BrF2N5O/c1-5(10)7-15-4-16-17(7)9-13-2-6(3-14-9)18-8(11)12/h2-5,8H,1H3
InChIKeyDGUJYFBXRJTVON-UHFFFAOYSA-N
MW320.10 g/mol
LogP2.11
Rot. Bonds4

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

2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine (PubChem CID 166568003) has the molecular formula C9H8BrF2N5O and a molecular weight of 320.10 g/mol. Its IUPAC name is 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine.

Molecular Properties

Compound Name2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine
PubChem CID166568003
Molecular FormulaC9H8BrF2N5O
Molecular Weight320.10 g/mol
Exact Mass318.99
IUPAC Name2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine
SMILESCC(Br)c1ncnn1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C9H8BrF2N5O/c1-5(10)7-15-4-16-17(7)9-13-2-6(3-14-9)18-8(11)12/h2-5,8H,1H3
InChIKeyDGUJYFBXRJTVON-UHFFFAOYSA-N
XLogP2.11
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidine
CID 67325432
2-(2,2,3,4,4,4-Hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine
CID 87548021
1-[5-Bromo-2-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
CID 156339833
2-[3-Bromo-5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine
CID 156339839
2-[3-Bromo-5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2,2-trifluoroethoxy)pyrimidine
CID 156340260
1-[5-Bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
CID 166567985
1-[2-[5-(2,2-Difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
CID 166568006
2-[5-(1-Bromoethyl)-1,2,4-triazol-1-yl]-5-(2,2-difluoroethoxy)pyrimidine
CID 166568093
1-[2-[5-(Difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
CID 166568105
2-(4-Fluoropyrazol-1-yl)-5-methoxypyrimidine
CID 169574962
1-[5-(Difluoromethoxy)pyrimidin-2-yl]pyrazol-3-amine
CID 178682876
8-Methoxy-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 357166

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine?
The IUPAC name of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine (CID 166568003) is 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine.
What is the SMILES notation for 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine?
The canonical SMILES for 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine is CC(Br)c1ncnn1-c1ncc(OC(F)F)cn1.
What is the InChIKey of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine?
The InChIKey is DGUJYFBXRJTVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N5O/c1-5(10)7-15-4-16-17(7)9-13-2-6(3-14-9)18-8(11)12/h2-5,8H,1H3.
What are the key properties of 2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine?
2-[5-(1-bromoethyl)-1,2,4-triazol-1-yl]-5-(difluoromethoxy)pyrimidine has a molecular weight of 320.10 g/mol, XLogP of 2.11, 4 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-(difluoromethoxy)pyrimidine is sourced from PubChem (CID 166568003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).