2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C21H18N8O — CID 153381328

IUPAC2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCCc2ccc(-c3ccncc3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H18N8O/c22-19-26-20(27-21-25-18(28-29(19)21)17-2-1-13-30-17)24-12-7-14-3-5-15(6-4-14)16-8-10-23-11-9-16/h1-6,8-11,13H,7,12H2,(H3,22,24,25,26,27,28)
InChIKeyWUYYMPAEJVRYMH-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.08
Rot. Bonds6

About 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 153381328) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID153381328
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCCc2ccc(-c3ccncc3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H18N8O/c22-19-26-20(27-21-25-18(28-29(19)21)17-2-1-13-30-17)24-12-7-14-3-5-15(6-4-14)16-8-10-23-11-9-16/h1-6,8-11,13H,7,12H2,(H3,22,24,25,26,27,28)
InChIKeyWUYYMPAEJVRYMH-UHFFFAOYSA-N
XLogP3.08
TPSA120.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 153381328) is 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NCCc2ccc(-c3ccncc3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is WUYYMPAEJVRYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c22-19-26-20(27-21-25-18(28-29(19)21)17-2-1-13-30-17)24-12-7-14-3-5-15(6-4-14)16-8-10-23-11-9-16/h1-6,8-11,13H,7,12H2,(H3,22,24,25,26,27,28).
What are the key properties of 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 398.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-N-[2-(4-pyridin-4-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 153381328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).