7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C10H11BrF3N5O — CID 107490444

IUPAC7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCBr)CC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H11BrF3N5O/c1-6-15-7(4-8-16-17-9(20)19(6)8)18(3-2-11)5-10(12,13)14/h4H,2-3,5H2,1H3,(H,17,20)
InChIKeySNRJFPUWEYSODU-UHFFFAOYSA-N
MW354.13 g/mol
LogP1.49
Rot. Bonds4

About 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107490444) has the molecular formula C10H11BrF3N5O and a molecular weight of 354.13 g/mol. Its IUPAC name is 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107490444
Molecular FormulaC10H11BrF3N5O
Molecular Weight354.13 g/mol
Exact Mass353.01
IUPAC Name7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCBr)CC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H11BrF3N5O/c1-6-15-7(4-8-16-17-9(20)19(6)8)18(3-2-11)5-10(12,13)14/h4H,2-3,5H2,1H3,(H,17,20)
InChIKeySNRJFPUWEYSODU-UHFFFAOYSA-N
XLogP1.49
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 51.49
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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107490444) is 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(CCBr)CC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SNRJFPUWEYSODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N5O/c1-6-15-7(4-8-16-17-9(20)19(6)8)18(3-2-11)5-10(12,13)14/h4H,2-3,5H2,1H3,(H,17,20).
What are the key properties of 7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 354.13 g/mol, XLogP of 1.49, 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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107490444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).