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

C18H22ClN5O — CID 155531561

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

2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155531561) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 155531561
• Molecular Formula: C18H22ClN5O
• Molecular Weight: 359.86 g/mol
• Exact Mass: 359.15
• IUPAC Name: 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCC(CC)Cc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
• InChI: InChI=1S/C18H22ClN5O/c1-3-11(4-2)10-15-14(9-12-6-5-7-13(19)8-12)16(25)24-18(21-15)22-17(20)23-24/h5-8,11H,3-4,9-10H2,1-2H3,(H3,20,21,22,23)
• InChIKey: YFXJTWALCVLVJE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.86
LogP ≤ 5	3.22
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-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155531561) is 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC(CC)Cc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1.

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

The InChIKey is YFXJTWALCVLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-3-11(4-2)10-15-14(9-12-6-5-7-13(19)8-12)16(25)24-18(21-15)22-17(20)23-24/h5-8,11H,3-4,9-10H2,1-2H3,(H3,20,21,22,23).

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

2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 359.86 g/mol, XLogP of 3.22, 6 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-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155531561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).