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

C21H22ClN5O2 — CID 3071214

IUPAC3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOCCN(CCOC)c1nn2c(-c3ccc(Cl)cc3)nnc2c2ccccc12
InChIInChI=1S/C21H22ClN5O2/c1-28-13-11-26(12-14-29-2)21-18-6-4-3-5-17(18)20-24-23-19(27(20)25-21)15-7-9-16(22)10-8-15/h3-10H,11-14H2,1-2H3
InChIKeyIHBUDENFSMGQQH-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.70
Rot. Bonds8

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

3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 3071214) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID3071214
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOCCN(CCOC)c1nn2c(-c3ccc(Cl)cc3)nnc2c2ccccc12
InChIInChI=1S/C21H22ClN5O2/c1-28-13-11-26(12-14-29-2)21-18-6-4-3-5-17(18)20-24-23-19(27(20)25-21)15-7-9-16(22)10-8-15/h3-10H,11-14H2,1-2H3
InChIKeyIHBUDENFSMGQQH-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

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

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Related Compounds

CID 68866
CID 68866
CID 3071185
CID 3071185
CID 3071186
CID 3071186
CID 3071194
CID 3071194
CID 3071195
CID 3071195
CID 3071196
CID 3071196
CID 3071198
CID 3071198
CID 748270
CID 748270
CID 1950294
CID 1950294
CID 3071184
CID 3071184
CID 3071215
CID 3071215
CID 3071216
CID 3071216

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 3071214) is 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COCCN(CCOC)c1nn2c(-c3ccc(Cl)cc3)nnc2c2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is IHBUDENFSMGQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-28-13-11-26(12-14-29-2)21-18-6-4-3-5-17(18)20-24-23-19(27(20)25-21)15-7-9-16(22)10-8-15/h3-10H,11-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
3-(4-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-(4-chlorophenyl)-N,N-bis(2-methoxyethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 3071214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).