7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H10BrF2N5O — CID 107489715

IUPAC7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCBr)CC(F)F)ncn12
InChIInChI=1S/C9H10BrF2N5O/c10-1-2-16(4-6(11)12)7-3-8-14-15-9(18)17(8)5-13-7/h3,5-6H,1-2,4H2,(H,15,18)
InChIKeyXHFFRBHMLVEXTR-UHFFFAOYSA-N
MW322.11 g/mol
LogP0.88
Rot. Bonds5

About 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107489715) has the molecular formula C9H10BrF2N5O and a molecular weight of 322.11 g/mol. Its IUPAC name is 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107489715
Molecular FormulaC9H10BrF2N5O
Molecular Weight322.11 g/mol
Exact Mass321.00
IUPAC Name7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCBr)CC(F)F)ncn12
InChIInChI=1S/C9H10BrF2N5O/c10-1-2-16(4-6(11)12)7-3-8-14-15-9(18)17(8)5-13-7/h3,5-6H,1-2,4H2,(H,15,18)
InChIKeyXHFFRBHMLVEXTR-UHFFFAOYSA-N
XLogP0.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107489715) is 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N(CCBr)CC(F)F)ncn12.
What is the InChIKey of 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XHFFRBHMLVEXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N5O/c10-1-2-16(4-6(11)12)7-3-8-14-15-9(18)17(8)5-13-7/h3,5-6H,1-2,4H2,(H,15,18).
What are the key properties of 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 322.11 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107489715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).