3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal

C11H10N6O2 — CID 159141943

IUPAC3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal
SMILESNc1nc(CCC=O)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C11H10N6O2/c12-10-13-8(4-1-5-18)14-11-15-9(16-17(10)11)7-3-2-6-19-7/h2-3,5-6H,1,4H2,(H2,12,13,14,15,16)
InChIKeyDKGNWVNEWLUCBF-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.49
Rot. Bonds4

About 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal

3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal (PubChem CID 159141943) has the molecular formula C11H10N6O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal.

Molecular Properties

Compound Name3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal
PubChem CID159141943
Molecular FormulaC11H10N6O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal
SMILESNc1nc(CCC=O)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C11H10N6O2/c12-10-13-8(4-1-5-18)14-11-15-9(16-17(10)11)7-3-2-6-19-7/h2-3,5-6H,1,4H2,(H2,12,13,14,15,16)
InChIKeyDKGNWVNEWLUCBF-UHFFFAOYSA-N
XLogP0.49
TPSA112.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol
CID 163927085
2-(furan-2-yl)-5-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 15730118
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
CID 69312245
5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11177363
2-(furan-2-yl)-5-[4-[(2,3,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11774744
5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 18960655
5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 68684893
5-(2-ethylpiperazin-1-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 69432575
methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate
CID 51051035
2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;hydrochloride
CID 11408706

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal?
The IUPAC name of 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal (CID 159141943) is 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal.
What is the SMILES notation for 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal?
The canonical SMILES for 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal is Nc1nc(CCC=O)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal?
The InChIKey is DKGNWVNEWLUCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2/c12-10-13-8(4-1-5-18)14-11-15-9(16-17(10)11)7-3-2-6-19-7/h2-3,5-6H,1,4H2,(H2,12,13,14,15,16).
What are the key properties of 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal?
3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal has a molecular weight of 258.24 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]propanal is sourced from PubChem (CID 159141943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).