6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine

C17H23N5O — CID 174677446

IUPAC6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine
SMILES[H]/N=C(\CC(C)COCCC)c1nnc(N)nc1-c1ccccc1
InChIInChI=1S/C17H23N5O/c1-3-9-23-11-12(2)10-14(18)16-15(20-17(19)22-21-16)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H2,19,20,22)/b18-14+
InChIKeyOVPORQHSKTVKAG-NBVRZTHBSA-N
MW313.40 g/mol
LogP2.94
Rot. Bonds8

About 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine

6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine (PubChem CID 174677446) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine
PubChem CID174677446
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine
SMILES[H]/N=C(\CC(C)COCCC)c1nnc(N)nc1-c1ccccc1
InChIInChI=1S/C17H23N5O/c1-3-9-23-11-12(2)10-14(18)16-15(20-17(19)22-21-16)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H2,19,20,22)/b18-14+
InChIKeyOVPORQHSKTVKAG-NBVRZTHBSA-N
XLogP2.94
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine (CID 174677446) is 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine is [H]/N=C(\CC(C)COCCC)c1nnc(N)nc1-c1ccccc1.
What is the InChIKey of 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine?
The InChIKey is OVPORQHSKTVKAG-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-9-23-11-12(2)10-14(18)16-15(20-17(19)22-21-16)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H2,19,20,22)/b18-14+.
What are the key properties of 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine?
6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine has a molecular weight of 313.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 174677446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).