3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C18H19FN4O3 — CID 137177435

IUPAC3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(CNCc2n[nH]c(=O)[nH]2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C18H19FN4O3/c1-25-16-8-12(9-20-10-17-21-18(24)23-22-17)5-6-15(16)26-11-13-3-2-4-14(19)7-13/h2-8,20H,9-11H2,1H3,(H2,21,22,23,24)
InChIKeyLGBPVSZJGABWFI-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.11
Rot. Bonds8

About 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137177435) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137177435
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(CNCc2n[nH]c(=O)[nH]2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C18H19FN4O3/c1-25-16-8-12(9-20-10-17-21-18(24)23-22-17)5-6-15(16)26-11-13-3-2-4-14(19)7-13/h2-8,20H,9-11H2,1H3,(H2,21,22,23,24)
InChIKeyLGBPVSZJGABWFI-UHFFFAOYSA-N
XLogP2.11
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

1-(4-fluorophenyl)-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]methanamine;hydrochloride
CID 17294212
4-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]aniline
CID 3348285
4-(chloromethyl)-1-[(3-fluorophenyl)methoxy]-2-methoxybenzene
CID 29053593
1-(4-fluorophenyl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17292737
1-(4-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719742
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 4720336
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292580
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-N-methylacetamide
CID 59596835
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208030
1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169385669

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137177435) is 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is COc1cc(CNCc2n[nH]c(=O)[nH]2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LGBPVSZJGABWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-25-16-8-12(9-20-10-17-21-18(24)23-22-17)5-6-15(16)26-11-13-3-2-4-14(19)7-13/h2-8,20H,9-11H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 358.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137177435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).