2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C21H21N5OS — CID 16513774

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCn1c(Cc2ccccc2)nnc1SCc1cc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C21H21N5OS/c1-3-25-19(12-16-7-5-4-6-8-16)23-24-21(25)28-14-17-13-20(27)26-10-9-15(2)11-18(26)22-17/h4-11,13H,3,12,14H2,1-2H3
InChIKeyJSKCMHZEOMCNIH-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.50
Rot. Bonds6

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 16513774) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID16513774
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCn1c(Cc2ccccc2)nnc1SCc1cc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C21H21N5OS/c1-3-25-19(12-16-7-5-4-6-8-16)23-24-21(25)28-14-17-13-20(27)26-10-9-15(2)11-18(26)22-17/h4-11,13H,3,12,14H2,1-2H3
InChIKeyJSKCMHZEOMCNIH-UHFFFAOYSA-N
XLogP3.50
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513902
2-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 47093790
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 41128682
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7714446
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46695280
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737
2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16505797
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 47094109
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216932
8-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16534048
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
8-methyl-2-[[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46675885

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 16513774) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is CCn1c(Cc2ccccc2)nnc1SCc1cc(=O)n2ccc(C)cc2n1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JSKCMHZEOMCNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-25-19(12-16-7-5-4-6-8-16)23-24-21(25)28-14-17-13-20(27)26-10-9-15(2)11-18(26)22-17/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 391.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16513774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).