6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one

C17H18N4O2 — CID 135681439

IUPAC6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)c(Nc2nnc(Cc3ccco3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H18N4O2/c1-10-7-11(2)15(12(3)8-10)18-17-19-16(22)14(20-21-17)9-13-5-4-6-23-13/h4-8H,9H2,1-3H3,(H2,18,19,21,22)
InChIKeyVQZPFQYLBBFQEW-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.02
Rot. Bonds4

About 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one

6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135681439) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
PubChem CID135681439
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)c(Nc2nnc(Cc3ccco3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H18N4O2/c1-10-7-11(2)15(12(3)8-10)18-17-19-16(22)14(20-21-17)9-13-5-4-6-23-13/h4-8H,9H2,1-3H3,(H2,18,19,21,22)
InChIKeyVQZPFQYLBBFQEW-UHFFFAOYSA-N
XLogP3.02
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-chlorophenyl)methyl]-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135618720
3-(2-ethylanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135721958
3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135582129
3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778903
3-(3,4-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779265
6-(furan-2-ylmethyl)-3-(propylamino)-4H-1,2,4-triazin-5-one
CID 136779754
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-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136683781
6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
CID 136779463
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 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one (CID 135681439) is 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one is Cc1cc(C)c(Nc2nnc(Cc3ccco3)c(=O)[nH]2)c(C)c1.
What is the InChIKey of 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is VQZPFQYLBBFQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-10-7-11(2)15(12(3)8-10)18-17-19-16(22)14(20-21-17)9-13-5-4-6-23-13/h4-8H,9H2,1-3H3,(H2,18,19,21,22).
What are the key properties of 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one?
6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 310.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135681439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).