4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one

C21H16F2N4O3 — CID 172552695

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
SMILESCOc1cc(Oc2ccc(-n3ncn(Cc4c(F)cccc4F)c3=O)cc2)ccn1
InChIInChI=1S/C21H16F2N4O3/c1-29-20-11-16(9-10-24-20)30-15-7-5-14(6-8-15)27-21(28)26(13-25-27)12-17-18(22)3-2-4-19(17)23/h2-11,13H,12H2,1H3
InChIKeyREQUKPWOPHPXFR-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.56
Rot. Bonds6

About 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one

4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one (PubChem CID 172552695) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
PubChem CID172552695
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
SMILESCOc1cc(Oc2ccc(-n3ncn(Cc4c(F)cccc4F)c3=O)cc2)ccn1
InChIInChI=1S/C21H16F2N4O3/c1-29-20-11-16(9-10-24-20)30-15-7-5-14(6-8-15)27-21(28)26(13-25-27)12-17-18(22)3-2-4-19(17)23/h2-11,13H,12H2,1H3
InChIKeyREQUKPWOPHPXFR-UHFFFAOYSA-N
XLogP3.56
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one (CID 172552695) is 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one is COc1cc(Oc2ccc(-n3ncn(Cc4c(F)cccc4F)c3=O)cc2)ccn1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one?
The InChIKey is REQUKPWOPHPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-29-20-11-16(9-10-24-20)30-15-7-5-14(6-8-15)27-21(28)26(13-25-27)12-17-18(22)3-2-4-19(17)23/h2-11,13H,12H2,1H3.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one?
4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one has a molecular weight of 410.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 172552695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).