[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol

C18H18F2N4O3 — CID 90414911

IUPAC[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol
SMILESCCOc1ncc(Cn2cnc(CO)n2)cc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C18H18F2N4O3/c1-2-26-17-15(13-4-3-5-14(7-13)27-18(19)20)6-12(8-21-17)9-24-11-22-16(10-25)23-24/h3-8,11,18,25H,2,9-10H2,1H3
InChIKeyWFTWMBGLRLMVKG-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.88
Rot. Bonds8

About [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol

[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 90414911) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol
PubChem CID90414911
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol
SMILESCCOc1ncc(Cn2cnc(CO)n2)cc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C18H18F2N4O3/c1-2-26-17-15(13-4-3-5-14(7-13)27-18(19)20)6-12(8-21-17)9-24-11-22-16(10-25)23-24/h3-8,11,18,25H,2,9-10H2,1H3
InChIKeyWFTWMBGLRLMVKG-UHFFFAOYSA-N
XLogP2.88
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine
CID 90416004
3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[[3-(1-fluoroethyl)-1,2,4-triazol-1-yl]methyl]pyridine
CID 90440684
[1-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]methyl]triazol-4-yl]methanol
CID 90416407
2-[3-(difluoromethoxy)phenyl]-3-ethoxy-6-[(3-methyl-1,2,4-triazol-1-yl)methyl]-5-propylpyrazine
CID 123257655
3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-ethylimidazol-1-yl)methyl]pyridine
CID 90440708
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]methyl]pyridine-2-carboxamide
CID 90415233
1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine
CID 163992119
5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3-(3-chlorophenyl)-2-ethoxypyridine;3-(3-chlorophenyl)-5-[(4-ethynylpyrazol-1-yl)methyl]-2-methoxypyridine;bis(3-(3-chlorophenyl)-2-methoxy-5-[(4-methylpyrazol-1-yl)methyl]pyridine);[1-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]pyrazol-4-yl]-hydroxy-methylideneazanium;3-[3-(difluoromethoxy)phenyl]-2-methoxy-5-[(4-methylpyrazol-1-yl)methyl]pyridine;2-[[5-[3-(difluoromethoxy)phenyl]-6-methoxy-3-pyridinyl]methyl]pyrazol-3-amine
CID 159787471
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxy-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 150776711
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide
CID 150776710
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
3-(3-fluorophenyl)-2-methoxy-5-(1,2,4-triazol-1-ylmethyl)pyridine
CID 86297536

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol (CID 90414911) is [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol is CCOc1ncc(Cn2cnc(CO)n2)cc1-c1cccc(OC(F)F)c1.
What is the InChIKey of [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is WFTWMBGLRLMVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c1-2-26-17-15(13-4-3-5-14(7-13)27-18(19)20)6-12(8-21-17)9-24-11-22-16(10-25)23-24/h3-8,11,18,25H,2,9-10H2,1H3.
What are the key properties of [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol?
[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 376.36 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 90414911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).