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

C14H14ClN5O2S — CID 118594854

IUPAC4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(Cn2c(C)cc(=O)n3nc(SC)nc23)cnc1Cl
InChIInChI=1S/C14H14ClN5O2S/c1-8-4-11(21)20-14(17-13(18-20)23-3)19(8)7-9-5-10(22-2)12(15)16-6-9/h4-6H,7H2,1-3H3
InChIKeyLZTMYQITPWHCGW-UHFFFAOYSA-N
MW351.82 g/mol
LogP2.03
Rot. Bonds4

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

4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594854) has the molecular formula C14H14ClN5O2S and a molecular weight of 351.82 g/mol. Its IUPAC name is 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594854
Molecular FormulaC14H14ClN5O2S
Molecular Weight351.82 g/mol
Exact Mass351.06
IUPAC Name4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(Cn2c(C)cc(=O)n3nc(SC)nc23)cnc1Cl
InChIInChI=1S/C14H14ClN5O2S/c1-8-4-11(21)20-14(17-13(18-20)23-3)19(8)7-9-5-10(22-2)12(15)16-6-9/h4-6H,7H2,1-3H3
InChIKeyLZTMYQITPWHCGW-UHFFFAOYSA-N
XLogP2.03
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594854) is 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1cc(Cn2c(C)cc(=O)n3nc(SC)nc23)cnc1Cl.
What is the InChIKey of 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LZTMYQITPWHCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2S/c1-8-4-11(21)20-14(17-13(18-20)23-3)19(8)7-9-5-10(22-2)12(15)16-6-9/h4-6H,7H2,1-3H3.
What are the key properties of 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 351.82 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).