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

C14H15N5 — CID 107273695

IUPAC2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline
SMILESCc1cc2nnc(CCc3ccccc3N)n2cn1
InChIInChI=1S/C14H15N5/c1-10-8-14-18-17-13(19(14)9-16-10)7-6-11-4-2-3-5-12(11)15/h2-5,8-9H,6-7,15H2,1H3
InChIKeyNVPFKJGUDWMNJX-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.80
Rot. Bonds3

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

2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline (PubChem CID 107273695) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline
PubChem CID107273695
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline
SMILESCc1cc2nnc(CCc3ccccc3N)n2cn1
InChIInChI=1S/C14H15N5/c1-10-8-14-18-17-13(19(14)9-16-10)7-6-11-4-2-3-5-12(11)15/h2-5,8-9H,6-7,15H2,1H3
InChIKeyNVPFKJGUDWMNJX-UHFFFAOYSA-N
XLogP1.80
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]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-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline?
The IUPAC name of 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline (CID 107273695) is 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline is Cc1cc2nnc(CCc3ccccc3N)n2cn1.
What is the InChIKey of 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline?
The InChIKey is NVPFKJGUDWMNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-10-8-14-18-17-13(19(14)9-16-10)7-6-11-4-2-3-5-12(11)15/h2-5,8-9H,6-7,15H2,1H3.
What are the key properties of 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline?
2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline has a molecular weight of 253.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline is sourced from PubChem (CID 107273695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).