5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C16H12N6O — CID 146231046

IUPAC5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESC#C/C(=C\C=C)Nc1nc2nonc2nc1Nc1ccccc1
InChIInChI=1S/C16H12N6O/c1-3-8-11(4-2)17-13-14(18-12-9-6-5-7-10-12)20-16-15(19-13)21-23-22-16/h2-3,5-10H,1H2,(H,17,19,21)(H,18,20,22)/b11-8+
InChIKeyQZQUMJXFSQHDHF-DHZHZOJOSA-N
MW304.31 g/mol
LogP2.87
Rot. Bonds5

About 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 146231046) has the molecular formula C16H12N6O and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID146231046
Molecular FormulaC16H12N6O
Molecular Weight304.31 g/mol
Exact Mass304.11
IUPAC Name5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESC#C/C(=C\C=C)Nc1nc2nonc2nc1Nc1ccccc1
InChIInChI=1S/C16H12N6O/c1-3-8-11(4-2)17-13-14(18-12-9-6-5-7-10-12)20-16-15(19-13)21-23-22-16/h2-3,5-10H,1H2,(H,17,19,21)(H,18,20,22)/b11-8+
InChIKeyQZQUMJXFSQHDHF-DHZHZOJOSA-N
XLogP2.87
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 146231046) is 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is C#C/C(=C\C=C)Nc1nc2nonc2nc1Nc1ccccc1.
What is the InChIKey of 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is QZQUMJXFSQHDHF-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H12N6O/c1-3-8-11(4-2)17-13-14(18-12-9-6-5-7-10-12)20-16-15(19-13)21-23-22-16/h2-3,5-10H,1H2,(H,17,19,21)(H,18,20,22)/b11-8+.
What are the key properties of 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 304.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3E)-hexa-3,5-dien-1-yn-3-yl]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 146231046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).