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

C22H25N5O3 — CID 3071212

IUPACN,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIInChI=1S/C22H25N5O3/c1-28-14-12-26(13-15-29-2)22-19-7-5-4-6-18(19)21-24-23-20(27(21)25-22)16-8-10-17(30-3)11-9-16/h4-11H,12-15H2,1-3H3
InChIKeyBNPBZINPHDCVFQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.05
Rot. Bonds9

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

N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 3071212) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID3071212
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIInChI=1S/C22H25N5O3/c1-28-14-12-26(13-15-29-2)22-19-7-5-4-6-18(19)21-24-23-20(27(21)25-22)16-8-10-17(30-3)11-9-16/h4-11H,12-15H2,1-3H3
InChIKeyBNPBZINPHDCVFQ-UHFFFAOYSA-N
XLogP3.05
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 3071212) is N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12.
What is the InChIKey of N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is BNPBZINPHDCVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-28-14-12-26(13-15-29-2)22-19-7-5-4-6-18(19)21-24-23-20(27(21)25-22)16-8-10-17(30-3)11-9-16/h4-11H,12-15H2,1-3H3.
What are the key properties of N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 407.47 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 3071212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).