2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline

C14H15N5 — CID 79817280

IUPAC2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline
SMILESCc1cc2nnc(-c3c(C)cccc3N)n2c(C)n1
InChIInChI=1S/C14H15N5/c1-8-5-4-6-11(15)13(8)14-18-17-12-7-9(2)16-10(3)19(12)14/h4-7H,15H2,1-3H3
InChIKeyICBQMEXXJIOLFR-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.30
Rot. Bonds1

About 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline

2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline (PubChem CID 79817280) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline
PubChem CID79817280
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline
SMILESCc1cc2nnc(-c3c(C)cccc3N)n2c(C)n1
InChIInChI=1S/C14H15N5/c1-8-5-4-6-11(15)13(8)14-18-17-12-7-9(2)16-10(3)19(12)14/h4-7H,15H2,1-3H3
InChIKeyICBQMEXXJIOLFR-UHFFFAOYSA-N
XLogP2.30
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.30
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 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline?
The IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline (CID 79817280) is 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline.
What is the SMILES notation for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline?
The canonical SMILES for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline is Cc1cc2nnc(-c3c(C)cccc3N)n2c(C)n1.
What is the InChIKey of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline?
The InChIKey is ICBQMEXXJIOLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-8-5-4-6-11(15)13(8)14-18-17-12-7-9(2)16-10(3)19(12)14/h4-7H,15H2,1-3H3.
What are the key properties of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline?
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline has a molecular weight of 253.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline is sourced from PubChem (CID 79817280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).