2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C16H18N8O — CID 166752469

IUPAC2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC=N/C=C\C=C(/C)CCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C16H18N8O/c1-11(5-3-8-18-2)7-9-19-15-21-14(17)24-16(22-15)20-13(23-24)12-6-4-10-25-12/h3-6,8,10H,2,7,9H2,1H3,(H3,17,19,20,21,22,23)/b8-3-,11-5+
InChIKeyPGUPLTIJAVETKG-QKGSAJFTSA-N
MW338.38 g/mol
LogP2.32
Rot. Bonds7

About 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 166752469) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID166752469
Molecular FormulaC16H18N8O
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESC=N/C=C\C=C(/C)CCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C16H18N8O/c1-11(5-3-8-18-2)7-9-19-15-21-14(17)24-16(22-15)20-13(23-24)12-6-4-10-25-12/h3-6,8,10H,2,7,9H2,1H3,(H3,17,19,20,21,22,23)/b8-3-,11-5+
InChIKeyPGUPLTIJAVETKG-QKGSAJFTSA-N
XLogP2.32
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 15730022
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide
CID 153381381
5-N-[2-[4-(2-ethoxyethylamino)phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 153381515
2-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-1-(4-methyloxan-4-yl)ethanone
CID 160937916
N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide
CID 153381347
5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 153381494
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 153381356
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 174296040
N-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylacetamide
CID 147098302
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-[4-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one
CID 171744927

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 166752469) is 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[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-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is C=N/C=C\C=C(/C)CCNc1nc(N)n2nc(-c3ccco3)nc2n1.
What is the InChIKey of 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is PGUPLTIJAVETKG-QKGSAJFTSA-N. The full InChI is InChI=1S/C16H18N8O/c1-11(5-3-8-18-2)7-9-19-15-21-14(17)24-16(22-15)20-13(23-24)12-6-4-10-25-12/h3-6,8,10H,2,7,9H2,1H3,(H3,17,19,20,21,22,23)/b8-3-,11-5+.
What are the key properties of 2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
2-(furan-2-yl)-5-N-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 338.38 g/mol, XLogP of 2.32, 7 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-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dienyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 166752469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).