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

C13H13N5 — CID 63021395

IUPAC3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESCc1cc(N)cc(-c2nnc3ncccn23)c1C
InChIInChI=1S/C13H13N5/c1-8-6-10(14)7-11(9(8)2)12-16-17-13-15-4-3-5-18(12)13/h3-7H,14H2,1-2H3
InChIKeyMSNXQUZXWQOMNW-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.99
Rot. Bonds1

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

3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (PubChem CID 63021395) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
PubChem CID63021395
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESCc1cc(N)cc(-c2nnc3ncccn23)c1C
InChIInChI=1S/C13H13N5/c1-8-6-10(14)7-11(9(8)2)12-16-17-13-15-4-3-5-18(12)13/h3-7H,14H2,1-2H3
InChIKeyMSNXQUZXWQOMNW-UHFFFAOYSA-N
XLogP1.99
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.99
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 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The IUPAC name of 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (CID 63021395) is 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.
What is the SMILES notation for 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The canonical SMILES for 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is Cc1cc(N)cc(-c2nnc3ncccn23)c1C.
What is the InChIKey of 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The InChIKey is MSNXQUZXWQOMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-8-6-10(14)7-11(9(8)2)12-16-17-13-15-4-3-5-18(12)13/h3-7H,14H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline has a molecular weight of 239.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is sourced from PubChem (CID 63021395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).