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

C18H18FN5O — CID 112954384

IUPAC3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H18FN5O/c1-25-16-8-2-13(3-9-16)10-11-20-17-12-21-24-18(23-17)22-15-6-4-14(19)5-7-15/h2-9,12H,10-11H2,1H3,(H2,20,22,23,24)
InChIKeyFMHLZFYZRPCRHQ-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.42
Rot. Bonds7

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

3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954384) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954384
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H18FN5O/c1-25-16-8-2-13(3-9-16)10-11-20-17-12-21-24-18(23-17)22-15-6-4-14(19)5-7-15/h2-9,12H,10-11H2,1H3,(H2,20,22,23,24)
InChIKeyFMHLZFYZRPCRHQ-UHFFFAOYSA-N
XLogP3.42
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953755
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821
5-N-[2-(4-fluorophenyl)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953671
3-N-(3-fluorophenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954201
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954190
3-N-(2,6-diethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954379
3-N-(2-ethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954372
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954384) is 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2cnnc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is FMHLZFYZRPCRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-25-16-8-2-13(3-9-16)10-11-20-17-12-21-24-18(23-17)22-15-6-4-14(19)5-7-15/h2-9,12H,10-11H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 339.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).