4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one

C18H17FN4O3 — CID 118030770

IUPAC4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Oc2ccc3c(c2)C(C)(CF)OC3)nc1
InChIInChI=1S/C18H17FN4O3/c1-11-21-22-17(24)23(11)13-4-6-16(20-8-13)26-14-5-3-12-9-25-18(2,10-19)15(12)7-14/h3-8H,9-10H2,1-2H3,(H,22,24)
InChIKeyUQKCTBJMNHBMJO-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.77
Rot. Bonds4

About 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one

4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 118030770) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID118030770
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Oc2ccc3c(c2)C(C)(CF)OC3)nc1
InChIInChI=1S/C18H17FN4O3/c1-11-21-22-17(24)23(11)13-4-6-16(20-8-13)26-14-5-3-12-9-25-18(2,10-19)15(12)7-14/h3-8H,9-10H2,1-2H3,(H,22,24)
InChIKeyUQKCTBJMNHBMJO-UHFFFAOYSA-N
XLogP2.77
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione
CID 118945967
4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 72704328
(5R)-5-ethyl-5-methyl-3-(6-spiro[1H-2-benzofuran-3,1'-cyclopentane]-5-yloxy-3-pyridinyl)imidazolidine-2,4-dione
CID 71090096
5-(3-methyl-1,5-dihydro-1,2,4-triazol-4-yl)-2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyridine
CID 146591496
3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione
CID 123406731
3-[6-[(3-tert-butyl-1,3-dihydro-2-benzofuran-5-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione;(5R)-5-ethyl-3-(6-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-yloxy-3-pyridinyl)imidazolidine-2,4-dione
CID 90024201
(5R)-5-ethyl-5-methyl-3-[5-methyl-6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
CID 71090336
3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
CID 158649129
(5R)-3-[6-[[(3R)-3-tert-butyl-1,3-dihydro-2-benzofuran-5-yl]oxy]-3-pyridinyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 141458184
(3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
CID 160672706
4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023914
3-[6-[[3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
CID 151056183

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 118030770) is 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(Oc2ccc3c(c2)C(C)(CF)OC3)nc1.
What is the InChIKey of 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UQKCTBJMNHBMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-11-21-22-17(24)23(11)13-4-6-16(20-8-13)26-14-5-3-12-9-25-18(2,10-19)15(12)7-14/h3-8H,9-10H2,1-2H3,(H,22,24).
What are the key properties of 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 356.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[3-(fluoromethyl)-3-methyl-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 118030770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).