3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one

C16H17N5O2 — CID 136778903

IUPAC3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCN(C)c1ccc(Nc2nnc(Cc3ccco3)c(=O)[nH]2)cc1
InChIInChI=1S/C16H17N5O2/c1-21(2)12-7-5-11(6-8-12)17-16-18-15(22)14(19-20-16)10-13-4-3-9-23-13/h3-9H,10H2,1-2H3,(H2,17,18,20,22)
InChIKeyMIABVEIVHLWBQD-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.16
Rot. Bonds5

About 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one

3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136778903) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136778903
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCN(C)c1ccc(Nc2nnc(Cc3ccco3)c(=O)[nH]2)cc1
InChIInChI=1S/C16H17N5O2/c1-21(2)12-7-5-11(6-8-12)17-16-18-15(22)14(19-20-16)10-13-4-3-9-23-13/h3-9H,10H2,1-2H3,(H2,17,18,20,22)
InChIKeyMIABVEIVHLWBQD-UHFFFAOYSA-N
XLogP2.16
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779265
3-(2-ethylanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135721958
6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135681439
6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
CID 136779463
3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135582129
6-(furan-2-ylmethyl)-3-(propylamino)-4H-1,2,4-triazin-5-one
CID 136779754
3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136683781
6-(furan-2-ylmethyl)-3-methyl-4H-1,2,4-triazin-5-one
CID 165345963
3-(2,5-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779320
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780331
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136778903) is 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is CN(C)c1ccc(Nc2nnc(Cc3ccco3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is MIABVEIVHLWBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-21(2)12-7-5-11(6-8-12)17-16-18-15(22)14(19-20-16)10-13-4-3-9-23-13/h3-9H,10H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 311.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136778903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).