6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H18ClN5OS — CID 118594560

IUPAC6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)c(Cc3ccccc3)c(=O)n2n1
InChIInChI=1S/C20H18ClN5OS/c1-13-16(10-14-6-4-3-5-7-14)18(27)26-20(23-19(24-26)28-2)25(13)12-15-8-9-17(21)22-11-15/h3-9,11H,10,12H2,1-2H3
InChIKeyYKTXADVZVBGPNX-UHFFFAOYSA-N
MW411.92 g/mol
LogP3.61
Rot. Bonds5

About 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594560) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594560
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)c(Cc3ccccc3)c(=O)n2n1
InChIInChI=1S/C20H18ClN5OS/c1-13-16(10-14-6-4-3-5-7-14)18(27)26-20(23-19(24-26)28-2)25(13)12-15-8-9-17(21)22-11-15/h3-9,11H,10,12H2,1-2H3
InChIKeyYKTXADVZVBGPNX-UHFFFAOYSA-N
XLogP3.61
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594560) is 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2n(Cc3ccc(Cl)nc3)c(C)c(Cc3ccccc3)c(=O)n2n1.
What is the InChIKey of 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YKTXADVZVBGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-13-16(10-14-6-4-3-5-7-14)18(27)26-20(23-19(24-26)28-2)25(13)12-15-8-9-17(21)22-11-15/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 411.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).