2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

C12H9F2N5 — CID 62042603

IUPAC2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCc1cc2nnc(-c3cc(N)c(F)cc3F)n2cn1
InChIInChI=1S/C12H9F2N5/c1-6-2-11-17-18-12(19(11)5-16-6)7-3-10(15)9(14)4-8(7)13/h2-5H,15H2,1H3
InChIKeyDHBMWLHHWBUARB-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.96
Rot. Bonds1

About 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (PubChem CID 62042603) has the molecular formula C12H9F2N5 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
PubChem CID62042603
Molecular FormulaC12H9F2N5
Molecular Weight261.24 g/mol
Exact Mass261.08
IUPAC Name2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCc1cc2nnc(-c3cc(N)c(F)cc3F)n2cn1
InChIInChI=1S/C12H9F2N5/c1-6-2-11-17-18-12(19(11)5-16-6)7-3-10(15)9(14)4-8(7)13/h2-5H,15H2,1H3
InChIKeyDHBMWLHHWBUARB-UHFFFAOYSA-N
XLogP1.96
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The IUPAC name of 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (CID 62042603) is 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.
What is the SMILES notation for 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The canonical SMILES for 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is Cc1cc2nnc(-c3cc(N)c(F)cc3F)n2cn1.
What is the InChIKey of 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The InChIKey is DHBMWLHHWBUARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5/c1-6-2-11-17-18-12(19(11)5-16-6)7-3-10(15)9(14)4-8(7)13/h2-5H,15H2,1H3.
What are the key properties of 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline has a molecular weight of 261.24 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is sourced from PubChem (CID 62042603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).