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

C14H15N5 — CID 79817681

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
SMILESCc1cc2nnc(Cc3ccccc3N)n2c(C)n1
InChIInChI=1S/C14H15N5/c1-9-7-13-17-18-14(19(13)10(2)16-9)8-11-5-3-4-6-12(11)15/h3-7H,8,15H2,1-2H3
InChIKeyXXWQBBFSVYERDS-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.91
Rot. Bonds2

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline (PubChem CID 79817681) 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)methyl]aniline.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
PubChem CID79817681
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)methyl]aniline
SMILESCc1cc2nnc(Cc3ccccc3N)n2c(C)n1
InChIInChI=1S/C14H15N5/c1-9-7-13-17-18-14(19(13)10(2)16-9)8-11-5-3-4-6-12(11)15/h3-7H,8,15H2,1-2H3
InChIKeyXXWQBBFSVYERDS-UHFFFAOYSA-N
XLogP1.91
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.91
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)methyl]aniline?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline (CID 79817681) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline is Cc1cc2nnc(Cc3ccccc3N)n2c(C)n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The InChIKey is XXWQBBFSVYERDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-9-7-13-17-18-14(19(13)10(2)16-9)8-11-5-3-4-6-12(11)15/h3-7H,8,15H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline has a molecular weight of 253.31 g/mol, XLogP of 1.91, 2 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)methyl]aniline is sourced from PubChem (CID 79817681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).