2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline

C13H11F2N5 — CID 79817684

IUPAC2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline
SMILESCc1cc2nnc(-c3cc(F)c(F)cc3N)n2c(C)n1
InChIInChI=1S/C13H11F2N5/c1-6-3-12-18-19-13(20(12)7(2)17-6)8-4-9(14)10(15)5-11(8)16/h3-5H,16H2,1-2H3
InChIKeyUTIIJRKYRQYMOI-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.27
Rot. Bonds1

About 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline

2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline (PubChem CID 79817684) has the molecular formula C13H11F2N5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline.

Molecular Properties

Compound Name2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline
PubChem CID79817684
Molecular FormulaC13H11F2N5
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline
SMILESCc1cc2nnc(-c3cc(F)c(F)cc3N)n2c(C)n1
InChIInChI=1S/C13H11F2N5/c1-6-3-12-18-19-13(20(12)7(2)17-6)8-4-9(14)10(15)5-11(8)16/h3-5H,16H2,1-2H3
InChIKeyUTIIJRKYRQYMOI-UHFFFAOYSA-N
XLogP2.27
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline?
The IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline (CID 79817684) is 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline.
What is the SMILES notation for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline?
The canonical SMILES for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline is Cc1cc2nnc(-c3cc(F)c(F)cc3N)n2c(C)n1.
What is the InChIKey of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline?
The InChIKey is UTIIJRKYRQYMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5/c1-6-3-12-18-19-13(20(12)7(2)17-6)8-4-9(14)10(15)5-11(8)16/h3-5H,16H2,1-2H3.
What are the key properties of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline?
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline has a molecular weight of 275.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline is sourced from PubChem (CID 79817684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).