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

C21H22ClN5O2 — CID 3071215

IUPAC3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOCCN(CCOC)c1nn2c(-c3cccc(Cl)c3)nnc2c2ccccc12
InChIInChI=1S/C21H22ClN5O2/c1-28-12-10-26(11-13-29-2)21-18-9-4-3-8-17(18)20-24-23-19(27(20)25-21)15-6-5-7-16(22)14-15/h3-9,14H,10-13H2,1-2H3
InChIKeyOJGNXUCQPNDSNH-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.70
Rot. Bonds8

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

3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 3071215) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID3071215
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOCCN(CCOC)c1nn2c(-c3cccc(Cl)c3)nnc2c2ccccc12
InChIInChI=1S/C21H22ClN5O2/c1-28-12-10-26(11-13-29-2)21-18-9-4-3-8-17(18)20-24-23-19(27(20)25-21)15-6-5-7-16(22)14-15/h3-9,14H,10-13H2,1-2H3
InChIKeyOJGNXUCQPNDSNH-UHFFFAOYSA-N
XLogP3.70
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 3071215) is 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COCCN(CCOC)c1nn2c(-c3cccc(Cl)c3)nnc2c2ccccc12.
What is the InChIKey of 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is OJGNXUCQPNDSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-28-12-10-26(11-13-29-2)21-18-9-4-3-8-17(18)20-24-23-19(27(20)25-21)15-6-5-7-16(22)14-15/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 411.89 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 3071215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).