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

C16H15FN4O2 — CID 136780331

IUPAC3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCc2ccc(F)cc2)nnc1Cc1ccco1
InChIInChI=1S/C16H15FN4O2/c17-12-5-3-11(4-6-12)7-8-18-16-19-15(22)14(20-21-16)10-13-2-1-9-23-13/h1-6,9H,7-8,10H2,(H2,18,19,21,22)
InChIKeyXBUFAWMUTOFYCB-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.14
Rot. Bonds6

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

3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136780331) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136780331
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCc2ccc(F)cc2)nnc1Cc1ccco1
InChIInChI=1S/C16H15FN4O2/c17-12-5-3-11(4-6-12)7-8-18-16-19-15(22)14(20-21-16)10-13-2-1-9-23-13/h1-6,9H,7-8,10H2,(H2,18,19,21,22)
InChIKeyXBUFAWMUTOFYCB-UHFFFAOYSA-N
XLogP2.14
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(furan-2-ylmethyl)-3-(propylamino)-4H-1,2,4-triazin-5-one
CID 136779754
3-(2,5-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779320
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455
3-(3,4-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779265
3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135582129
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-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
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780407
3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778903
6-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]-4H-1,2,4-triazin-5-one
CID 136780260

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136780331) is 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is O=c1[nH]c(NCCc2ccc(F)cc2)nnc1Cc1ccco1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is XBUFAWMUTOFYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c17-12-5-3-11(4-6-12)7-8-18-16-19-15(22)14(20-21-16)10-13-2-1-9-23-13/h1-6,9H,7-8,10H2,(H2,18,19,21,22).
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 314.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136780331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).