3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride

C18H21ClFN3O — CID 23464652

IUPAC3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride
SMILESCOc1ccc(C(Cc2ccc(F)cc2)C2=NCCNN2)cc1.Cl
InChIInChI=1S/C18H20FN3O.ClH/c1-23-16-8-4-14(5-9-16)17(18-20-10-11-21-22-18)12-13-2-6-15(19)7-3-13;/h2-9,17,21H,10-12H2,1H3,(H,20,22);1H
InChIKeyXNKODFFMTVSTOR-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.09
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride

3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride (PubChem CID 23464652) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride
PubChem CID23464652
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride
SMILESCOc1ccc(C(Cc2ccc(F)cc2)C2=NCCNN2)cc1.Cl
InChIInChI=1S/C18H20FN3O.ClH/c1-23-16-8-4-14(5-9-16)17(18-20-10-11-21-22-18)12-13-2-6-15(19)7-3-13;/h2-9,17,21H,10-12H2,1H3,(H,20,22);1H
InChIKeyXNKODFFMTVSTOR-UHFFFAOYSA-N
XLogP3.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
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3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
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N-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]acetamide
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1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
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difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
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CID 2038667
(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 95299596
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride?
The IUPAC name of 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride (CID 23464652) is 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride is COc1ccc(C(Cc2ccc(F)cc2)C2=NCCNN2)cc1.Cl.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride?
The InChIKey is XNKODFFMTVSTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O.ClH/c1-23-16-8-4-14(5-9-16)17(18-20-10-11-21-22-18)12-13-2-6-15(19)7-3-13;/h2-9,17,21H,10-12H2,1H3,(H,20,22);1H.
What are the key properties of 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride?
3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,5,6-tetrahydro-1,2,4-triazine;hydrochloride is sourced from PubChem (CID 23464652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).