2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline

C17H15N5O — CID 82167264

IUPAC2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline
SMILESCOc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1N
InChIInChI=1S/C17H15N5O/c1-10-12-5-3-4-6-13(12)17-20-19-16(22(17)21-10)11-7-8-15(23-2)14(18)9-11/h3-9H,18H2,1-2H3
InChIKeyPMTRQYODUBYNKE-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.84
Rot. Bonds2

About 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline

2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline (PubChem CID 82167264) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline
PubChem CID82167264
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline
SMILESCOc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1N
InChIInChI=1S/C17H15N5O/c1-10-12-5-3-4-6-13(12)17-20-19-16(22(17)21-10)11-7-8-15(23-2)14(18)9-11/h3-9H,18H2,1-2H3
InChIKeyPMTRQYODUBYNKE-UHFFFAOYSA-N
XLogP2.84
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline?
The IUPAC name of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline (CID 82167264) is 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline.
What is the SMILES notation for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline?
The canonical SMILES for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline is COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1N.
What is the InChIKey of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline?
The InChIKey is PMTRQYODUBYNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-10-12-5-3-4-6-13(12)17-20-19-16(22(17)21-10)11-7-8-15(23-2)14(18)9-11/h3-9H,18H2,1-2H3.
What are the key properties of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline?
2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline has a molecular weight of 305.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline is sourced from PubChem (CID 82167264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).