4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine

C19H20F2N4O — CID 166388111

IUPAC4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1OCCn1nc(-c2ccncc2)nc1CCC(F)F
InChIInChI=1S/C19H20F2N4O/c1-14-4-2-3-5-16(14)26-13-12-25-18(7-6-17(20)21)23-19(24-25)15-8-10-22-11-9-15/h2-5,8-11,17H,6-7,12-13H2,1H3
InChIKeyXEXUFIQZGSRGGR-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.93
Rot. Bonds8

About 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine

4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 166388111) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID166388111
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1OCCn1nc(-c2ccncc2)nc1CCC(F)F
InChIInChI=1S/C19H20F2N4O/c1-14-4-2-3-5-16(14)26-13-12-25-18(7-6-17(20)21)23-19(24-25)15-8-10-22-11-9-15/h2-5,8-11,17H,6-7,12-13H2,1H3
InChIKeyXEXUFIQZGSRGGR-UHFFFAOYSA-N
XLogP3.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
1-(2-methylphenyl)-3-phenyl-5-propyl-1,2,4-triazole
CID 71073515
4-(2-methylphenoxy)-2-(1-methylpyrrol-2-yl)butan-1-amine
CID 112516697
1-methyl-2-pentadecoxybenzene
CID 154641785
ethane;1-methyl-2-pentoxybenzene
CID 143283195
4-[5-[2-(3-fluorophenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]pyridine
CID 72875517
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
2-[5-[6-(dimethylamino)pyridazin-3-yl]-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanol
CID 146147503
5-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)ethyl]tetrazole
CID 52615802
2-(2-methylphenoxy)-1-pyridin-4-ylethanol
CID 117246457
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
N-methyl-1-(2-propoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105180782

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine (CID 166388111) is 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccccc1OCCn1nc(-c2ccncc2)nc1CCC(F)F.
What is the InChIKey of 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is XEXUFIQZGSRGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-14-4-2-3-5-16(14)26-13-12-25-18(7-6-17(20)21)23-19(24-25)15-8-10-22-11-9-15/h2-5,8-11,17H,6-7,12-13H2,1H3.
What are the key properties of 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 358.39 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 166388111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).