3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine

C17H15FN4O2 — CID 167909354

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
SMILESCc1cnc(F)c(-c2cn(CC3COc4ccccc4O3)nn2)c1
InChIInChI=1S/C17H15FN4O2/c1-11-6-13(17(18)19-7-11)14-9-22(21-20-14)8-12-10-23-15-4-2-3-5-16(15)24-12/h2-7,9,12H,8,10H2,1H3
InChIKeyBSAZJRLXPGTLKM-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.63
Rot. Bonds3

About 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine

3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine (PubChem CID 167909354) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
PubChem CID167909354
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
SMILESCc1cnc(F)c(-c2cn(CC3COc4ccccc4O3)nn2)c1
InChIInChI=1S/C17H15FN4O2/c1-11-6-13(17(18)19-7-11)14-9-22(21-20-14)8-12-10-23-15-4-2-3-5-16(15)24-12/h2-7,9,12H,8,10H2,1H3
InChIKeyBSAZJRLXPGTLKM-UHFFFAOYSA-N
XLogP2.63
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 95725442
5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56896490
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
CID 95722318
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-(2-fluorophenoxy)acetamide
CID 99883305
5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-2-fluoro-3-methylpyridine
CID 167892540
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
CID 73168362
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
CID 56716937

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine (CID 167909354) is 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine is Cc1cnc(F)c(-c2cn(CC3COc4ccccc4O3)nn2)c1.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine?
The InChIKey is BSAZJRLXPGTLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-11-6-13(17(18)19-7-11)14-9-22(21-20-14)8-12-10-23-15-4-2-3-5-16(15)24-12/h2-7,9,12H,8,10H2,1H3.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine?
3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine has a molecular weight of 326.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine is sourced from PubChem (CID 167909354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).