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

C9H9BrF3N5O — CID 107490445

IUPAC7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCBr)CC(F)(F)F)ncn12
InChIInChI=1S/C9H9BrF3N5O/c10-1-2-17(4-9(11,12)13)6-3-7-15-16-8(19)18(7)5-14-6/h3,5H,1-2,4H2,(H,16,19)
InChIKeyYFDBXCYFCCZFSE-UHFFFAOYSA-N
MW340.10 g/mol
LogP1.18
Rot. Bonds4

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

7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107490445) has the molecular formula C9H9BrF3N5O and a molecular weight of 340.10 g/mol. Its IUPAC name is 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107490445
Molecular FormulaC9H9BrF3N5O
Molecular Weight340.10 g/mol
Exact Mass338.99
IUPAC Name7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCBr)CC(F)(F)F)ncn12
InChIInChI=1S/C9H9BrF3N5O/c10-1-2-17(4-9(11,12)13)6-3-7-15-16-8(19)18(7)5-14-6/h3,5H,1-2,4H2,(H,16,19)
InChIKeyYFDBXCYFCCZFSE-UHFFFAOYSA-N
XLogP1.18
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 51.18
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(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107490445) is 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N(CCBr)CC(F)(F)F)ncn12.
What is the InChIKey of 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YFDBXCYFCCZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N5O/c10-1-2-17(4-9(11,12)13)6-3-7-15-16-8(19)18(7)5-14-6/h3,5H,1-2,4H2,(H,16,19).
What are the key properties of 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 340.10 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107490445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).