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

C23H26N8O — CID 24987652

IUPAC1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCc1nc(-n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2N)c2ccccc2n1
InChIInChI=1S/C23H26N8O/c1-16-25-20-7-3-2-6-19(20)21(26-16)31-22(24)28-23(29-31)27-17-8-10-18(11-9-17)32-15-14-30-12-4-5-13-30/h2-3,6-11H,4-5,12-15H2,1H3,(H3,24,27,28,29)
InChIKeySDEYRLBSHUAVTK-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.32
Rot. Bonds7

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

1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24987652) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24987652
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCc1nc(-n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2N)c2ccccc2n1
InChIInChI=1S/C23H26N8O/c1-16-25-20-7-3-2-6-19(20)21(26-16)31-22(24)28-23(29-31)27-17-8-10-18(11-9-17)32-15-14-30-12-4-5-13-30/h2-3,6-11H,4-5,12-15H2,1H3,(H3,24,27,28,29)
InChIKeySDEYRLBSHUAVTK-UHFFFAOYSA-N
XLogP3.32
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24987652) is 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Cc1nc(-n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2N)c2ccccc2n1.
What is the InChIKey of 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is SDEYRLBSHUAVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-16-25-20-7-3-2-6-19(20)21(26-16)31-22(24)28-23(29-31)27-17-8-10-18(11-9-17)32-15-14-30-12-4-5-13-30/h2-3,6-11H,4-5,12-15H2,1H3,(H3,24,27,28,29).
What are the key properties of 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 430.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).