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

C22H20F2N6O — CID 95920679

IUPAC2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc2cc(N3CCN(c4ccccc4)CC3)ncn12
InChIInChI=1S/C22H20F2N6O/c23-18-7-6-16(12-19(18)24)14-30-22(31)29-15-25-20(13-21(29)26-30)28-10-8-27(9-11-28)17-4-2-1-3-5-17/h1-7,12-13,15H,8-11,14H2
InChIKeyAVBICDHRVFPKLF-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.54
Rot. Bonds4

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

2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920679) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920679
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc2cc(N3CCN(c4ccccc4)CC3)ncn12
InChIInChI=1S/C22H20F2N6O/c23-18-7-6-16(12-19(18)24)14-30-22(31)29-15-25-20(13-21(29)26-30)28-10-8-27(9-11-28)17-4-2-1-3-5-17/h1-7,12-13,15H,8-11,14H2
InChIKeyAVBICDHRVFPKLF-UHFFFAOYSA-N
XLogP2.54
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920679) is 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1n(Cc2ccc(F)c(F)c2)nc2cc(N3CCN(c4ccccc4)CC3)ncn12.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is AVBICDHRVFPKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c23-18-7-6-16(12-19(18)24)14-30-22(31)29-15-25-20(13-21(29)26-30)28-10-8-27(9-11-28)17-4-2-1-3-5-17/h1-7,12-13,15H,8-11,14H2.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 422.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).