5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H19ClN4OS — CID 46208812

IUPAC5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(Cl)c2C2CCC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C22H19ClN4OS/c23-17-10-5-11-18(20(17)14-8-4-9-14)29-13-16-12-19(28)27-22(24-16)25-21(26-27)15-6-2-1-3-7-15/h1-3,5-7,10-12,14H,4,8-9,13H2,(H,24,25,26)
InChIKeyXAVREMKIZKNQEC-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.30
Rot. Bonds5

About 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46208812) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46208812
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(Cl)c2C2CCC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C22H19ClN4OS/c23-17-10-5-11-18(20(17)14-8-4-9-14)29-13-16-12-19(28)27-22(24-16)25-21(26-27)15-6-2-1-3-7-15/h1-3,5-7,10-12,14H,4,8-9,13H2,(H,24,25,26)
InChIKeyXAVREMKIZKNQEC-UHFFFAOYSA-N
XLogP5.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46208812) is 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(Cl)c2C2CCC2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XAVREMKIZKNQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-17-10-5-11-18(20(17)14-8-4-9-14)29-13-16-12-19(28)27-22(24-16)25-21(26-27)15-6-2-1-3-7-15/h1-3,5-7,10-12,14H,4,8-9,13H2,(H,24,25,26).
What are the key properties of 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.94 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-cyclobutylphenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46208812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).