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

C21H23FN6O — CID 112949569

IUPACN-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
SMILESCOc1ccccc1N1CCN(c2nncc(NCc3ccccc3F)n2)CC1
InChIInChI=1S/C21H23FN6O/c1-29-19-9-5-4-8-18(19)27-10-12-28(13-11-27)21-25-20(15-24-26-21)23-14-16-6-2-3-7-17(16)22/h2-9,15H,10-14H2,1H3,(H,23,25,26)
InChIKeyRUJGGBWLMXBPKK-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.96
Rot. Bonds6

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

N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine (PubChem CID 112949569) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
PubChem CID112949569
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC NameN-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
SMILESCOc1ccccc1N1CCN(c2nncc(NCc3ccccc3F)n2)CC1
InChIInChI=1S/C21H23FN6O/c1-29-19-9-5-4-8-18(19)27-10-12-28(13-11-27)21-25-20(15-24-26-21)23-14-16-6-2-3-7-17(16)22/h2-9,15H,10-14H2,1H3,(H,23,25,26)
InChIKeyRUJGGBWLMXBPKK-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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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine (CID 112949569) is N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine is COc1ccccc1N1CCN(c2nncc(NCc3ccccc3F)n2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
The InChIKey is RUJGGBWLMXBPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-29-19-9-5-4-8-18(19)27-10-12-28(13-11-27)21-25-20(15-24-26-21)23-14-16-6-2-3-7-17(16)22/h2-9,15H,10-14H2,1H3,(H,23,25,26).
What are the key properties of N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine?
N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-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 N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 112949569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).