N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine

C19H27FN6O — CID 143163710

IUPACN-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESC=CN1N=CN=C(Oc2ccc(N)cc2F)/C1=C(/C)CNCCN(C)CC
InChIInChI=1S/C19H27FN6O/c1-5-25(4)10-9-22-12-14(3)18-19(23-13-24-26(18)6-2)27-17-8-7-15(21)11-16(17)20/h6-8,11,13,22H,2,5,9-10,12,21H2,1,3-4H3/b18-14+
InChIKeyDSLBRXIVJJSHAU-NBVRZTHBSA-N
MW374.46 g/mol
LogP2.40
Rot. Bonds8

About N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine

N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 143163710) has the molecular formula C19H27FN6O and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID143163710
Molecular FormulaC19H27FN6O
Molecular Weight374.46 g/mol
Exact Mass374.22
IUPAC NameN-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESC=CN1N=CN=C(Oc2ccc(N)cc2F)/C1=C(/C)CNCCN(C)CC
InChIInChI=1S/C19H27FN6O/c1-5-25(4)10-9-22-12-14(3)18-19(23-13-24-26(18)6-2)27-17-8-7-15(21)11-16(17)20/h6-8,11,13,22H,2,5,9-10,12,21H2,1,3-4H3/b18-14+
InChIKeyDSLBRXIVJJSHAU-NBVRZTHBSA-N
XLogP2.40
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine (CID 143163710) is N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine is C=CN1N=CN=C(Oc2ccc(N)cc2F)/C1=C(/C)CNCCN(C)CC.
What is the InChIKey of N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is DSLBRXIVJJSHAU-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H27FN6O/c1-5-25(4)10-9-22-12-14(3)18-19(23-13-24-26(18)6-2)27-17-8-7-15(21)11-16(17)20/h6-8,11,13,22H,2,5,9-10,12,21H2,1,3-4H3/b18-14+.
What are the key properties of N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine?
N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 374.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 143163710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).