3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C22H23N5O3 — CID 6623116

IUPAC3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIInChI=1S/C22H23N5O3/c1-28-17-13-15(14-18(29-2)21(17)30-3)11-12-23-19-9-10-20-24-25-22(27(20)26-19)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)
InChIKeyHBRJVJCTQQAGIS-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.47
Rot. Bonds8

About 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 6623116) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID6623116
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIInChI=1S/C22H23N5O3/c1-28-17-13-15(14-18(29-2)21(17)30-3)11-12-23-19-9-10-20-24-25-22(27(20)26-19)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)
InChIKeyHBRJVJCTQQAGIS-UHFFFAOYSA-N
XLogP3.47
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 6623116) is 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1cc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc(OC)c1OC.
What is the InChIKey of 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is HBRJVJCTQQAGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-28-17-13-15(14-18(29-2)21(17)30-3)11-12-23-19-9-10-20-24-25-22(27(20)26-19)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3,(H,23,26).
What are the key properties of 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 405.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 6623116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).