6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one

C16H16N4O — CID 135594094

IUPAC6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one
SMILESCCC(N)c1nnc(-c2cccc3ccccc23)[nH]c1=O
InChIInChI=1S/C16H16N4O/c1-2-13(17)14-16(21)18-15(20-19-14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2,17H2,1H3,(H,18,20,21)
InChIKeyMSPNQDQVZKJNDN-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.39
Rot. Bonds3

About 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one

6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one (PubChem CID 135594094) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one
PubChem CID135594094
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one
SMILESCCC(N)c1nnc(-c2cccc3ccccc23)[nH]c1=O
InChIInChI=1S/C16H16N4O/c1-2-13(17)14-16(21)18-15(20-19-14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2,17H2,1H3,(H,18,20,21)
InChIKeyMSPNQDQVZKJNDN-UHFFFAOYSA-N
XLogP2.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one (CID 135594094) is 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one is CCC(N)c1nnc(-c2cccc3ccccc23)[nH]c1=O.
What is the InChIKey of 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one?
The InChIKey is MSPNQDQVZKJNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-13(17)14-16(21)18-15(20-19-14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2,17H2,1H3,(H,18,20,21).
What are the key properties of 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one?
6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one has a molecular weight of 280.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-3-naphthalen-1-yl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135594094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).