3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine

C21H21N5O — CID 3062463

IUPAC3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(CN4CCCC4)nn23)cc1
InChIInChI=1S/C21H21N5O/c1-27-16-10-8-15(9-11-16)20-22-23-21-18-7-3-2-6-17(18)19(24-26(20)21)14-25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeySXXXTHMICHCQEG-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.55
Rot. Bonds4

About 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine

3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 3062463) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID3062463
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(CN4CCCC4)nn23)cc1
InChIInChI=1S/C21H21N5O/c1-27-16-10-8-15(9-11-16)20-22-23-21-18-7-3-2-6-17(18)19(24-26(20)21)14-25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeySXXXTHMICHCQEG-UHFFFAOYSA-N
XLogP3.55
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 3062463) is 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine is COc1ccc(-c2nnc3c4ccccc4c(CN4CCCC4)nn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is SXXXTHMICHCQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-27-16-10-8-15(9-11-16)20-22-23-21-18-7-3-2-6-17(18)19(24-26(20)21)14-25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine?
3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 359.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 3062463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).