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

C16H11ClN4O — CID 110171513

IUPAC6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1cccc(-c2nnc3c4ccccc4c(Cl)nn23)c1
InChIInChI=1S/C16H11ClN4O/c1-22-11-6-4-5-10(9-11)15-18-19-16-13-8-3-2-7-12(13)14(17)20-21(15)16/h2-9H,1H3
InChIKeyLSXAPZZEJZNBRH-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.61
Rot. Bonds2

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

6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 110171513) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID110171513
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1cccc(-c2nnc3c4ccccc4c(Cl)nn23)c1
InChIInChI=1S/C16H11ClN4O/c1-22-11-6-4-5-10(9-11)15-18-19-16-13-8-3-2-7-12(13)14(17)20-21(15)16/h2-9H,1H3
InChIKeyLSXAPZZEJZNBRH-UHFFFAOYSA-N
XLogP3.61
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 110171513) is 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine is COc1cccc(-c2nnc3c4ccccc4c(Cl)nn23)c1.
What is the InChIKey of 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is LSXAPZZEJZNBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c1-22-11-6-4-5-10(9-11)15-18-19-16-13-8-3-2-7-12(13)14(17)20-21(15)16/h2-9H,1H3.
What are the key properties of 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 310.74 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 110171513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).