3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

C16H14FN5 — CID 112947826

IUPAC3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(Nc2cnnc(NCc3ccccc3)n2)c1
InChIInChI=1S/C16H14FN5/c17-13-7-4-8-14(9-13)20-15-11-19-22-16(21-15)18-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,18,20,21,22)
InChIKeyKVNZKQOAHHHVOT-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.37
Rot. Bonds5

About 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947826) has the molecular formula C16H14FN5 and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947826
Molecular FormulaC16H14FN5
Molecular Weight295.32 g/mol
Exact Mass295.12
IUPAC Name3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(Nc2cnnc(NCc3ccccc3)n2)c1
InChIInChI=1S/C16H14FN5/c17-13-7-4-8-14(9-13)20-15-11-19-22-16(21-15)18-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,18,20,21,22)
InChIKeyKVNZKQOAHHHVOT-UHFFFAOYSA-N
XLogP3.37
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
5-N-(3-fluorophenyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952121
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
5-N-(3-fluorophenyl)-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947481
5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950993
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969058
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941003
5-N-(3-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952987
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112947826) is 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is Fc1cccc(Nc2cnnc(NCc3ccccc3)n2)c1.
What is the InChIKey of 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KVNZKQOAHHHVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5/c17-13-7-4-8-14(9-13)20-15-11-19-22-16(21-15)18-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,18,20,21,22).
What are the key properties of 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 295.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).