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

C17H16FN5O — CID 112950119

IUPAC3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2cnnc(NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H16FN5O/c1-24-15-4-2-3-14(9-15)21-16-11-20-23-17(22-16)19-10-12-5-7-13(18)8-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyAXHMKRAXLRRNIQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.38
Rot. Bonds6

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

3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950119) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950119
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2cnnc(NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H16FN5O/c1-24-15-4-2-3-14(9-15)21-16-11-20-23-17(22-16)19-10-12-5-7-13(18)8-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyAXHMKRAXLRRNIQ-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

3-N-(3-methoxyphenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951108
5-N-(3-methoxyphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948471
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
5-N-(4-ethylphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964173
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956351
1-[3-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112951263
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947826
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950993
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961152
5-N-(3,4-dimethoxyphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967269

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112950119) is 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1cccc(Nc2cnnc(NCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is AXHMKRAXLRRNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-24-15-4-2-3-14(9-15)21-16-11-20-23-17(22-16)19-10-12-5-7-13(18)8-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23).
What are the key properties of 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-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 3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).