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

C15H16ClN5O — CID 53389637

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

2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53389637) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53389637
• Molecular Formula: C15H16ClN5O
• Molecular Weight: 317.78 g/mol
• Exact Mass: 317.10
• IUPAC Name: 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
• InChI: InChI=1S/C15H16ClN5O/c1-8(2)12-11(7-9-4-3-5-10(16)6-9)13(22)21-15(18-12)19-14(17)20-21/h3-6,8H,7H2,1-2H3,(H3,17,18,19,20)
• InChIKey: CHNSDJOKVUZBQF-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.78
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53389637) is 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1.

What is the InChIKey of 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is CHNSDJOKVUZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-8(2)12-11(7-9-4-3-5-10(16)6-9)13(22)21-15(18-12)19-14(17)20-21/h3-6,8H,7H2,1-2H3,(H3,17,18,19,20).

What are the key properties of 2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 317.78 g/mol, XLogP of 2.37, 3 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-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53389637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).