7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C20H19N5O2S — CID 7445824

IUPAC7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)n2c1
InChIInChI=1S/C20H19N5O2S/c1-14-7-8-17-21-16(11-18(26)25(17)12-14)13-28-20-23-22-19(27)24(20)10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)
InChIKeyPTOKLQLBBNKZLY-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.42
Rot. Bonds6

About 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 7445824) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID7445824
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)n2c1
InChIInChI=1S/C20H19N5O2S/c1-14-7-8-17-21-16(11-18(26)25(17)12-14)13-28-20-23-22-19(27)24(20)10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)
InChIKeyPTOKLQLBBNKZLY-UHFFFAOYSA-N
XLogP2.42
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 7445824) is 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)n2c1.
What is the InChIKey of 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PTOKLQLBBNKZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14-7-8-17-21-16(11-18(26)25(17)12-14)13-28-20-23-22-19(27)24(20)10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,22,27).
What are the key properties of 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 393.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 7445824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).