[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone

C20H21FN6O2 — CID 112953780

IUPAC[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2cnnc(NCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H21FN6O2/c21-16-5-3-15(4-6-16)7-8-22-20-24-18(14-23-25-20)26-9-11-27(12-10-26)19(28)17-2-1-13-29-17/h1-6,13-14H,7-12H2,(H,22,24,25)
InChIKeyHOIJYHHDVLHOIW-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.22
Rot. Bonds6

About [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 112953780) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID112953780
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2cnnc(NCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H21FN6O2/c21-16-5-3-15(4-6-16)7-8-22-20-24-18(14-23-25-20)26-9-11-27(12-10-26)19(28)17-2-1-13-29-17/h1-6,13-14H,7-12H2,(H,22,24,25)
InChIKeyHOIJYHHDVLHOIW-UHFFFAOYSA-N
XLogP2.22
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
CID 112957733
furan-2-yl-[4-[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
CID 112940523
N-[2-(4-fluorophenyl)ethyl]-5-morpholin-4-yl-1,2,4-triazin-3-amine
CID 112944060
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946504
[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112957750
[4-[5-(4-fluoroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112957824
furan-2-yl-[4-[2-methyl-6-(2-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112873702
5-(4-ethylpiperazin-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
CID 112946149
furan-2-yl-[4-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112890442
1-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946865
1-(4-fluorophenyl)-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 110397730
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3928427

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 112953780) is [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2cnnc(NCCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is HOIJYHHDVLHOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-16-5-3-15(4-6-16)7-8-22-20-24-18(14-23-25-20)26-9-11-27(12-10-26)19(28)17-2-1-13-29-17/h1-6,13-14H,7-12H2,(H,22,24,25).
What are the key properties of [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 396.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 112953780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).