3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine

C22H23N5O4 — CID 171358715

IUPAC3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCOc1ccc(-c2nnc3ccc(Nc4cc(OC)c(OC)c(OC)c4)cn23)cc1N
InChIInChI=1S/C22H23N5O4/c1-28-17-7-5-13(9-16(17)23)22-26-25-20-8-6-14(12-27(20)22)24-15-10-18(29-2)21(31-4)19(11-15)30-3/h5-12,24H,23H2,1-4H3
InChIKeyFKQDXFDVQQLKNQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.76
Rot. Bonds7

About 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine

3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 171358715) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID171358715
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCOc1ccc(-c2nnc3ccc(Nc4cc(OC)c(OC)c(OC)c4)cn23)cc1N
InChIInChI=1S/C22H23N5O4/c1-28-17-7-5-13(9-16(17)23)22-26-25-20-8-6-14(12-27(20)22)24-15-10-18(29-2)21(31-4)19(11-15)30-3/h5-12,24H,23H2,1-4H3
InChIKeyFKQDXFDVQQLKNQ-UHFFFAOYSA-N
XLogP3.76
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 171358715) is 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine is COc1ccc(-c2nnc3ccc(Nc4cc(OC)c(OC)c(OC)c4)cn23)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is FKQDXFDVQQLKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-28-17-7-5-13(9-16(17)23)22-26-25-20-8-6-14(12-27(20)22)24-15-10-18(29-2)21(31-4)19(11-15)30-3/h5-12,24H,23H2,1-4H3.
What are the key properties of 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 421.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 171358715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).