1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline

C18H13FN4O — CID 15957191

IUPAC1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline
SMILESCOc1ccc(F)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1
InChIInChI=1S/C18H13FN4O/c1-24-12-6-7-15(19)14(10-12)17-21-18(23-22-17)16-13-5-3-2-4-11(13)8-9-20-16/h2-10H,1H3,(H,21,22,23)
InChIKeyIMVXGEVNDLKXOC-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.83
Rot. Bonds3

About 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline

1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline (PubChem CID 15957191) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline.

Molecular Properties

Compound Name1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline
PubChem CID15957191
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline
SMILESCOc1ccc(F)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1
InChIInChI=1S/C18H13FN4O/c1-24-12-6-7-15(19)14(10-12)17-21-18(23-22-17)16-13-5-3-2-4-11(13)8-9-20-16/h2-10H,1H3,(H,21,22,23)
InChIKeyIMVXGEVNDLKXOC-UHFFFAOYSA-N
XLogP3.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[5-(3-Methoxybenzyl)-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135471214
CID 46226155
CID 46226155
2-(4-fluoro-2-methylphenyl)-5-(4-(6-methoxypyridin-3-yl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrazine
CID 11257380
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 43839997
3-(3-methoxyphenyl)-N-phenyl-2H-pyrazolo[3,4-b]pyridin-5-amine
CID 164617305
(6Z)-6-[(2E)-(3-methoxybenzylidene)hydrazinylidene]-5,6-dihydro[1,2,4]triazolo[3,4-a]phthalazine
CID 6867282
4-(1H-imidazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 9614673
N-(2-fluoro-6-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57397436
5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole
CID 67606457
2-{3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-5-yl}pyridine
CID 2501099
2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 2501103
2-[(3,5-Difluorophenyl)methyl]-7-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-A]pyrimidine
CID 75465944

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
The IUPAC name of 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline (CID 15957191) is 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline.
What is the SMILES notation for 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
The canonical SMILES for 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline is COc1ccc(F)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1.
What is the InChIKey of 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
The InChIKey is IMVXGEVNDLKXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c1-24-12-6-7-15(19)14(10-12)17-21-18(23-22-17)16-13-5-3-2-4-11(13)8-9-20-16/h2-10H,1H3,(H,21,22,23).
What are the key properties of 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline has a molecular weight of 320.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-5-yl]isoquinoline is sourced from PubChem (CID 15957191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).