3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine

C21H18N8O — CID 71666162

IUPAC3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(-c5ccccc5)c4)nc32)cc1
InChIInChI=1S/C21H18N8O/c1-2-30-18-10-8-17(9-11-18)29-20-19(26-27-29)13-22-21(25-20)24-15-12-23-28(14-15)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,22,24,25)
InChIKeyWZSSLRFTRPZHHR-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.54
Rot. Bonds6

About 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine

3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71666162) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71666162
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(-c5ccccc5)c4)nc32)cc1
InChIInChI=1S/C21H18N8O/c1-2-30-18-10-8-17(9-11-18)29-20-19(26-27-29)13-22-21(25-20)24-15-12-23-28(14-15)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,22,24,25)
InChIKeyWZSSLRFTRPZHHR-UHFFFAOYSA-N
XLogP3.54
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 71666162) is 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3cnc(Nc4cnn(-c5ccccc5)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is WZSSLRFTRPZHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c1-2-30-18-10-8-17(9-11-18)29-20-19(26-27-29)13-22-21(25-20)24-15-12-23-28(14-15)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,22,24,25).
What are the key properties of 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 398.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-(1-phenylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71666162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).