4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol

C21H23N5O3 — CID 3087236

IUPAC4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol
SMILESCOCCN(CCOC)c1nn2c(-c3ccc(O)cc3)nnc2c2ccccc12
InChIInChI=1S/C21H23N5O3/c1-28-13-11-25(12-14-29-2)21-18-6-4-3-5-17(18)20-23-22-19(26(20)24-21)15-7-9-16(27)10-8-15/h3-10,27H,11-14H2,1-2H3
InChIKeyFYZHAHRXECKLIA-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.75
Rot. Bonds8

About 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol

4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol (PubChem CID 3087236) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol.

Molecular Properties

Compound Name4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol
PubChem CID3087236
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol
SMILESCOCCN(CCOC)c1nn2c(-c3ccc(O)cc3)nnc2c2ccccc12
InChIInChI=1S/C21H23N5O3/c1-28-13-11-25(12-14-29-2)21-18-6-4-3-5-17(18)20-23-22-19(26(20)24-21)15-7-9-16(27)10-8-15/h3-10,27H,11-14H2,1-2H3
InChIKeyFYZHAHRXECKLIA-UHFFFAOYSA-N
XLogP2.75
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol?
The IUPAC name of 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol (CID 3087236) is 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol.
What is the SMILES notation for 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol?
The canonical SMILES for 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol is COCCN(CCOC)c1nn2c(-c3ccc(O)cc3)nnc2c2ccccc12.
What is the InChIKey of 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol?
The InChIKey is FYZHAHRXECKLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-13-11-25(12-14-29-2)21-18-6-4-3-5-17(18)20-23-22-19(26(20)24-21)15-7-9-16(27)10-8-15/h3-10,27H,11-14H2,1-2H3.
What are the key properties of 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol?
4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol has a molecular weight of 393.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(2-methoxyethyl)amino]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]phenol is sourced from PubChem (CID 3087236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).