6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H14ClN5O2 — CID 2037556

IUPAC6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1
InChIInChI=1S/C14H14ClN5O2/c1-8-11(15)12(21)20-14(17-8)18-13(19-20)16-7-9-3-5-10(22-2)6-4-9/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyQJSUEEGIZGKFNS-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.00
Rot. Bonds4

About 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2037556) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2037556
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Name6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1
InChIInChI=1S/C14H14ClN5O2/c1-8-11(15)12(21)20-14(17-8)18-13(19-20)16-7-9-3-5-10(22-2)6-4-9/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyQJSUEEGIZGKFNS-UHFFFAOYSA-N
XLogP2.00
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2037556) is 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1.
What is the InChIKey of 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QJSUEEGIZGKFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-8-11(15)12(21)20-14(17-8)18-13(19-20)16-7-9-3-5-10(22-2)6-4-9/h3-6H,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 319.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2037556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).