3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline

C21H17FN8O — CID 18406880

IUPAC3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline
SMILESCn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(N)c1
InChIInChI=1S/C21H17FN8O/c1-29-18(24-12-26-29)11-31-21-19(13-5-4-6-14(23)9-13)17-10-25-27-20(30(17)28-21)15-7-2-3-8-16(15)22/h2-10,12H,11,23H2,1H3
InChIKeyBJWCHPTVHBYZPV-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.89
Rot. Bonds5

About 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline

3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline (PubChem CID 18406880) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline.

Molecular Properties

Compound Name3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline
PubChem CID18406880
Molecular FormulaC21H17FN8O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline
SMILESCn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(N)c1
InChIInChI=1S/C21H17FN8O/c1-29-18(24-12-26-29)11-31-21-19(13-5-4-6-14(23)9-13)17-10-25-27-20(30(17)28-21)15-7-2-3-8-16(15)22/h2-10,12H,11,23H2,1H3
InChIKeyBJWCHPTVHBYZPV-UHFFFAOYSA-N
XLogP2.89
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline 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-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline?
The IUPAC name of 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline (CID 18406880) is 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline.
What is the SMILES notation for 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline?
The canonical SMILES for 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline is Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(N)c1.
What is the InChIKey of 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline?
The InChIKey is BJWCHPTVHBYZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O/c1-29-18(24-12-26-29)11-31-21-19(13-5-4-6-14(23)9-13)17-10-25-27-20(30(17)28-21)15-7-2-3-8-16(15)22/h2-10,12H,11,23H2,1H3.
What are the key properties of 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline?
3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline has a molecular weight of 416.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-3-yl]aniline is sourced from PubChem (CID 18406880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).