2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H16F2N4O2 — CID 95920431

IUPAC2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(-c2cc3nn(Cc4ccc(F)c(F)c4)c(=O)n3c(C)n2)cc1
InChIInChI=1S/C20H16F2N4O2/c1-12-23-18(14-4-6-15(28-2)7-5-14)10-19-24-25(20(27)26(12)19)11-13-3-8-16(21)17(22)9-13/h3-10H,11H2,1-2H3
InChIKeyJAWIKPCDVHSTPT-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.20
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920431) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920431
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(-c2cc3nn(Cc4ccc(F)c(F)c4)c(=O)n3c(C)n2)cc1
InChIInChI=1S/C20H16F2N4O2/c1-12-23-18(14-4-6-15(28-2)7-5-14)10-19-24-25(20(27)26(12)19)11-13-3-8-16(21)17(22)9-13/h3-10H,11H2,1-2H3
InChIKeyJAWIKPCDVHSTPT-UHFFFAOYSA-N
XLogP3.20
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920431) is 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1ccc(-c2cc3nn(Cc4ccc(F)c(F)c4)c(=O)n3c(C)n2)cc1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JAWIKPCDVHSTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-12-23-18(14-4-6-15(28-2)7-5-14)10-19-24-25(20(27)26(12)19)11-13-3-8-16(21)17(22)9-13/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 382.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-7-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).