N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C16H13N5O — CID 22432672

IUPACN-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(Nc2nn3cnnc3c3ccccc23)cc1
InChIInChI=1S/C16H13N5O/c1-22-12-8-6-11(7-9-12)18-15-13-4-2-3-5-14(13)16-19-17-10-21(16)20-15/h2-10H,1H3,(H,18,20)
InChIKeyXBXRQEHITXGOAT-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.03
Rot. Bonds3

About N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 22432672) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID22432672
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC NameN-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(Nc2nn3cnnc3c3ccccc23)cc1
InChIInChI=1S/C16H13N5O/c1-22-12-8-6-11(7-9-12)18-15-13-4-2-3-5-14(13)16-19-17-10-21(16)20-15/h2-10H,1H3,(H,18,20)
InChIKeyXBXRQEHITXGOAT-UHFFFAOYSA-N
XLogP3.03
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 22432672) is N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COc1ccc(Nc2nn3cnnc3c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is XBXRQEHITXGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-22-12-8-6-11(7-9-12)18-15-13-4-2-3-5-14(13)16-19-17-10-21(16)20-15/h2-10H,1H3,(H,18,20).
What are the key properties of N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 291.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 22432672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).