6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C25H23ClN4O3 — CID 58447960

IUPAC6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C(CCCC1CC1)c1ccccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C25H23ClN4O3/c26-22-19(27-25-28-23(29-30(25)24(22)32)17-8-2-1-3-9-17)15-33-21-12-5-4-10-18(21)20(31)11-6-7-16-13-14-16/h1-5,8-10,12,16H,6-7,11,13-15H2,(H,27,28,29)
InChIKeyRUBVYYIDAYEJPE-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.08
Rot. Bonds9

About 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447960) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447960
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C(CCCC1CC1)c1ccccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C25H23ClN4O3/c26-22-19(27-25-28-23(29-30(25)24(22)32)17-8-2-1-3-9-17)15-33-21-12-5-4-10-18(21)20(31)11-6-7-16-13-14-16/h1-5,8-10,12,16H,6-7,11,13-15H2,(H,27,28,29)
InChIKeyRUBVYYIDAYEJPE-UHFFFAOYSA-N
XLogP5.08
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447960) is 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=C(CCCC1CC1)c1ccccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cl.
What is the InChIKey of 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RUBVYYIDAYEJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-22-19(27-25-28-23(29-30(25)24(22)32)17-8-2-1-3-9-17)15-33-21-12-5-4-10-18(21)20(31)11-6-7-16-13-14-16/h1-5,8-10,12,16H,6-7,11,13-15H2,(H,27,28,29).
What are the key properties of 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 462.94 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).