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

C21H24N6O2 — CID 112957733

IUPACfuran-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2cnnc(NCCCc3ccccc3)n2)CC1
InChIInChI=1S/C21H24N6O2/c28-20(18-9-5-15-29-18)27-13-11-26(12-14-27)19-16-23-25-21(24-19)22-10-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15-16H,4,8,10-14H2,(H,22,24,25)
InChIKeyCZYXMKJSBHXUFS-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.47
Rot. Bonds7

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

furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone (PubChem CID 112957733) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
PubChem CID112957733
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Namefuran-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2cnnc(NCCCc3ccccc3)n2)CC1
InChIInChI=1S/C21H24N6O2/c28-20(18-9-5-15-29-18)27-13-11-26(12-14-27)19-16-23-25-21(24-19)22-10-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15-16H,4,8,10-14H2,(H,22,24,25)
InChIKeyCZYXMKJSBHXUFS-UHFFFAOYSA-N
XLogP2.47
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112953780
furan-2-yl-[4-[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
CID 112940523
[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112957750
furan-2-yl-[4-[2-methyl-6-(2-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112873702
5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
CID 112952983
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
[4-[2-(2-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112898647
[4-[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112912995
[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47137505
furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
[4-[6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112855130

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone (CID 112957733) is furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(c2cnnc(NCCCc3ccccc3)n2)CC1.
What is the InChIKey of furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone?
The InChIKey is CZYXMKJSBHXUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c28-20(18-9-5-15-29-18)27-13-11-26(12-14-27)19-16-23-25-21(24-19)22-10-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15-16H,4,8,10-14H2,(H,22,24,25).
What are the key properties of furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone?
furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 112957733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).