5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine

C17H16FN5O — CID 112950993

IUPAC5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1nncc(Nc2cccc(F)c2)n1
InChIInChI=1S/C17H16FN5O/c1-24-15-8-3-2-5-12(15)10-19-17-22-16(11-20-23-17)21-14-7-4-6-13(18)9-14/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyLLBPWOUFJVTJOT-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.38
Rot. Bonds6

About 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine

5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950993) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950993
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1nncc(Nc2cccc(F)c2)n1
InChIInChI=1S/C17H16FN5O/c1-24-15-8-3-2-5-12(15)10-19-17-22-16(11-20-23-17)21-14-7-4-6-13(18)9-14/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyLLBPWOUFJVTJOT-UHFFFAOYSA-N
XLogP3.38
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(2,4-difluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951001
3-N-[(2-methoxyphenyl)methyl]-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951002
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947826
N-[4-[[3-[(2-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112950981
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
5-N-[(2-methoxyphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940487
5-N-(2,4-dimethoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950973
5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953587
5-N-(3-fluorophenyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952121
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950962
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
4-N-(3-fluorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895100

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950993) is 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccccc1CNc1nncc(Nc2cccc(F)c2)n1.
What is the InChIKey of 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LLBPWOUFJVTJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-24-15-8-3-2-5-12(15)10-19-17-22-16(11-20-23-17)21-14-7-4-6-13(18)9-14/h2-9,11H,10H2,1H3,(H2,19,21,22,23).
What are the key properties of 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 325.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).