3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline

C13H12ClN5 — CID 68979283

IUPAC3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
SMILESCCc1cc(-c2cc(N)cc(Cl)c2)n2ncnc2n1
InChIInChI=1S/C13H12ClN5/c1-2-11-6-12(19-13(18-11)16-7-17-19)8-3-9(14)5-10(15)4-8/h3-7H,2,15H2,1H3
InChIKeyPTYOYKAKAGYPCD-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.59
Rot. Bonds2

About 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline

3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline (PubChem CID 68979283) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline.

Molecular Properties

Compound Name3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
PubChem CID68979283
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
SMILESCCc1cc(-c2cc(N)cc(Cl)c2)n2ncnc2n1
InChIInChI=1S/C13H12ClN5/c1-2-11-6-12(19-13(18-11)16-7-17-19)8-3-9(14)5-10(15)4-8/h3-7H,2,15H2,1H3
InChIKeyPTYOYKAKAGYPCD-UHFFFAOYSA-N
XLogP2.59
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.59
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 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The IUPAC name of 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline (CID 68979283) is 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline.
What is the SMILES notation for 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The canonical SMILES for 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline is CCc1cc(-c2cc(N)cc(Cl)c2)n2ncnc2n1.
What is the InChIKey of 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The InChIKey is PTYOYKAKAGYPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-2-11-6-12(19-13(18-11)16-7-17-19)8-3-9(14)5-10(15)4-8/h3-7H,2,15H2,1H3.
What are the key properties of 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline has a molecular weight of 273.73 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline is sourced from PubChem (CID 68979283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).