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

C18H22ClN5O — CID 155550777

IUPAC2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-2-3-4-5-9-15-14(11-12-7-6-8-13(19)10-12)16(25)24-18(21-15)22-17(20)23-24/h6-8,10H,2-5,9,11H2,1H3,(H3,20,21,22,23)
InChIKeyJOIPPJIXWRGAKN-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.37
Rot. Bonds7

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

2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155550777) 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-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155550777
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-2-3-4-5-9-15-14(11-12-7-6-8-13(19)10-12)16(25)24-18(21-15)22-17(20)23-24/h6-8,10H,2-5,9,11H2,1H3,(H3,20,21,22,23)
InChIKeyJOIPPJIXWRGAKN-UHFFFAOYSA-N
XLogP3.37
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155550777) is 2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of 2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JOIPPJIXWRGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-2-3-4-5-9-15-14(11-12-7-6-8-13(19)10-12)16(25)24-18(21-15)22-17(20)23-24/h6-8,10H,2-5,9,11H2,1H3,(H3,20,21,22,23).
What are the key properties of 2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 359.86 g/mol, XLogP of 3.37, 7 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-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155550777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).