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

C21H23FN6O — CID 112950754

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
SMILESCOc1ccccc1CNc1cnnc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H23FN6O/c1-29-19-5-3-2-4-16(19)14-23-20-15-24-26-21(25-20)28-12-10-27(11-13-28)18-8-6-17(22)7-9-18/h2-9,15H,10-14H2,1H3,(H,23,25,26)
InChIKeyTYDDGCLNQDJWBK-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.96
Rot. Bonds6

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

3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine (PubChem CID 112950754) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
PubChem CID112950754
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
SMILESCOc1ccccc1CNc1cnnc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H23FN6O/c1-29-19-5-3-2-4-16(19)14-23-20-15-24-26-21(25-20)28-12-10-27(11-13-28)18-8-6-17(22)7-9-18/h2-9,15H,10-14H2,1H3,(H,23,25,26)
InChIKeyTYDDGCLNQDJWBK-UHFFFAOYSA-N
XLogP2.96
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112947900
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950846
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
CID 112952831
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112945960
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112955680
N-[(2-methoxyphenyl)methyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950896
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112954337
N-[(2-fluorophenyl)methyl]-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112949572
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112942765
N-[(2-methoxyphenyl)methyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-amine
CID 112950861
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944782
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine (CID 112950754) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine is COc1ccccc1CNc1cnnc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine?
The InChIKey is TYDDGCLNQDJWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-29-19-5-3-2-4-16(19)14-23-20-15-24-26-21(25-20)28-12-10-27(11-13-28)18-8-6-17(22)7-9-18/h2-9,15H,10-14H2,1H3,(H,23,25,26).
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine?
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine has a molecular weight of 394.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 112950754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).