1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C22H23FN8O — CID 24987650

IUPAC1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccc(F)cc12
InChIInChI=1S/C22H23FN8O/c23-15-3-8-19-18(13-15)20(26-14-25-19)31-21(24)28-22(29-31)27-16-4-6-17(7-5-16)32-12-11-30-9-1-2-10-30/h3-8,13-14H,1-2,9-12H2,(H3,24,27,28,29)
InChIKeyMIYYLNFVBDOGHE-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.15
Rot. Bonds7

About 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24987650) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24987650
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccc(F)cc12
InChIInChI=1S/C22H23FN8O/c23-15-3-8-19-18(13-15)20(26-14-25-19)31-21(24)28-22(29-31)27-16-4-6-17(7-5-16)32-12-11-30-9-1-2-10-30/h3-8,13-14H,1-2,9-12H2,(H3,24,27,28,29)
InChIKeyMIYYLNFVBDOGHE-UHFFFAOYSA-N
XLogP3.15
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine 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 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24987650) is 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccc(F)cc12.
What is the InChIKey of 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is MIYYLNFVBDOGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c23-15-3-8-19-18(13-15)20(26-14-25-19)31-21(24)28-22(29-31)27-16-4-6-17(7-5-16)32-12-11-30-9-1-2-10-30/h3-8,13-14H,1-2,9-12H2,(H3,24,27,28,29).
What are the key properties of 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 434.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).