2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H12ClN5O — CID 53389980

IUPAC2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN5O/c1-7-10(6-8-3-2-4-9(14)5-8)11(20)19-13(16-7)17-12(15)18-19/h2-5H,6H2,1H3,(H3,15,16,17,18)
InChIKeyDHANRKGLGYXNOD-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.55
Rot. Bonds2

About 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53389980) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53389980
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN5O/c1-7-10(6-8-3-2-4-9(14)5-8)11(20)19-13(16-7)17-12(15)18-19/h2-5H,6H2,1H3,(H3,15,16,17,18)
InChIKeyDHANRKGLGYXNOD-UHFFFAOYSA-N
XLogP1.55
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

6-Benzyl-5-Chloro[1,2,4]triazolo[1,5-A]pyrimidin-7(3h)-One
CID 53338871
2-amino-5-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389902
2-amino-6-[(2,3-dichlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 145996522
2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155491018
2-amino-6-[(3,4-dichlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155554273
2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155562719
2-amino-6-[(3-chlorophenyl)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389636
2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389637
2-amino-6-[(3-chlorophenyl)methyl]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389641
6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389660
2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389710
2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389845

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53389980) is 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DHANRKGLGYXNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-7-10(6-8-3-2-4-9(14)5-8)11(20)19-13(16-7)17-12(15)18-19/h2-5H,6H2,1H3,(H3,15,16,17,18).
What are the key properties of 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 289.73 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53389980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).