N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine

C17H23FN6 — CID 112940908

IUPACN-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCCC(C)Nc1nncc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C17H23FN6/c1-3-13(2)20-17-21-16(12-19-22-17)24-10-8-23(9-11-24)15-7-5-4-6-14(15)18/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyBTZBCTKMYSAXIK-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.55
Rot. Bonds5

About N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine

N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (PubChem CID 112940908) has the molecular formula C17H23FN6 and a molecular weight of 330.41 g/mol. Its IUPAC name is N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
PubChem CID112940908
Molecular FormulaC17H23FN6
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC NameN-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCCC(C)Nc1nncc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C17H23FN6/c1-3-13(2)20-17-21-16(12-19-22-17)24-10-8-23(9-11-24)15-7-5-4-6-14(15)18/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyBTZBCTKMYSAXIK-UHFFFAOYSA-N
XLogP2.55
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957601
N-butan-2-yl-5-(2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-3-amine
CID 112941020
N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957610
N-(2,4-difluorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957617
N-(5-chloro-2-methylphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957603
2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957619
N-ethyl-5-[4-(2-fluorophenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-3-amine
CID 112957592
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)-1,2,4-triazin-5-amine
CID 112940327
[6-(butan-2-ylamino)pyrimidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109340634
5-(azepan-1-yl)-N-propan-2-yl-1,2,4-triazin-3-amine
CID 112938975
3-(2-ethylpiperidin-1-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazine
CID 112957573
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpyrazin-2-amine
CID 80775737

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The IUPAC name of N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (CID 112940908) is N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is CCC(C)Nc1nncc(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The InChIKey is BTZBCTKMYSAXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6/c1-3-13(2)20-17-21-16(12-19-22-17)24-10-8-23(9-11-24)15-7-5-4-6-14(15)18/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine has a molecular weight of 330.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112940908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).