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

C19H24ClN5O — CID 155522874

IUPAC2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H24ClN5O/c1-2-3-4-5-6-10-16-15(12-13-8-7-9-14(20)11-13)17(26)25-19(22-16)23-18(21)24-25/h7-9,11H,2-6,10,12H2,1H3,(H3,21,22,23,24)
InChIKeyUVBXEEWMCYTUSS-UHFFFAOYSA-N
MW373.89 g/mol
LogP3.76
Rot. Bonds8

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

2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155522874) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is 2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155522874
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Name2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H24ClN5O/c1-2-3-4-5-6-10-16-15(12-13-8-7-9-14(20)11-13)17(26)25-19(22-16)23-18(21)24-25/h7-9,11H,2-6,10,12H2,1H3,(H3,21,22,23,24)
InChIKeyUVBXEEWMCYTUSS-UHFFFAOYSA-N
XLogP3.76
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.76
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-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155522874) is 2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of 2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UVBXEEWMCYTUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c1-2-3-4-5-6-10-16-15(12-13-8-7-9-14(20)11-13)17(26)25-19(22-16)23-18(21)24-25/h7-9,11H,2-6,10,12H2,1H3,(H3,21,22,23,24).
What are the key properties of 2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 373.89 g/mol, XLogP of 3.76, 8 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-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155522874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).