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

C10H12BrF2N5O — CID 107489713

IUPAC7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCBr)CC(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H12BrF2N5O/c1-6-14-8(17(3-2-11)5-7(12)13)4-9-15-16-10(19)18(6)9/h4,7H,2-3,5H2,1H3,(H,16,19)
InChIKeyXTNLWGFJTRWXGW-UHFFFAOYSA-N
MW336.14 g/mol
LogP1.19
Rot. Bonds5

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

7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107489713) has the molecular formula C10H12BrF2N5O and a molecular weight of 336.14 g/mol. Its IUPAC name is 7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107489713
Molecular FormulaC10H12BrF2N5O
Molecular Weight336.14 g/mol
Exact Mass335.02
IUPAC Name7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCBr)CC(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H12BrF2N5O/c1-6-14-8(17(3-2-11)5-7(12)13)4-9-15-16-10(19)18(6)9/h4,7H,2-3,5H2,1H3,(H,16,19)
InChIKeyXTNLWGFJTRWXGW-UHFFFAOYSA-N
XLogP1.19
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 51.19
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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107489713) is 7-[2-bromoethyl(2,2-difluoroethyl)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-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(CCBr)CC(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XTNLWGFJTRWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2N5O/c1-6-14-8(17(3-2-11)5-7(12)13)4-9-15-16-10(19)18(6)9/h4,7H,2-3,5H2,1H3,(H,16,19).
What are the key properties of 7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-bromoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 336.14 g/mol, XLogP of 1.19, 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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107489713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).