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

C14H14ClN5 — CID 79817682

IUPAC4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
SMILESCc1cc2nnc(CNc3ccc(Cl)cc3)n2c(C)n1
InChIInChI=1S/C14H14ClN5/c1-9-7-13-18-19-14(20(13)10(2)17-9)8-16-12-5-3-11(15)4-6-12/h3-7,16H,8H2,1-2H3
InChIKeyYCJZKJYROOLYPJ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.01
Rot. Bonds3

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

4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline (PubChem CID 79817682) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
PubChem CID79817682
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
SMILESCc1cc2nnc(CNc3ccc(Cl)cc3)n2c(C)n1
InChIInChI=1S/C14H14ClN5/c1-9-7-13-18-19-14(20(13)10(2)17-9)8-16-12-5-3-11(15)4-6-12/h3-7,16H,8H2,1-2H3
InChIKeyYCJZKJYROOLYPJ-UHFFFAOYSA-N
XLogP3.01
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]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 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline (CID 79817682) is 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline is Cc1cc2nnc(CNc3ccc(Cl)cc3)n2c(C)n1.
What is the InChIKey of 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The InChIKey is YCJZKJYROOLYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c1-9-7-13-18-19-14(20(13)10(2)17-9)8-16-12-5-3-11(15)4-6-12/h3-7,16H,8H2,1-2H3.
What are the key properties of 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline has a molecular weight of 287.75 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline is sourced from PubChem (CID 79817682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).