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

C20H18ClN5O — CID 155522058

IUPAC2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CCc3ccccc3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1
InChIInChI=1S/C20H18ClN5O/c21-15-8-4-7-14(11-15)12-16-17(10-9-13-5-2-1-3-6-13)23-20-24-19(22)25-26(20)18(16)27/h1-8,11H,9-10,12H2,(H3,22,23,24,25)
InChIKeyYQIGSJXFGJOBQR-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.03
Rot. Bonds5

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

2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155522058) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155522058
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CCc3ccccc3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1
InChIInChI=1S/C20H18ClN5O/c21-15-8-4-7-14(11-15)12-16-17(10-9-13-5-2-1-3-6-13)23-20-24-19(22)25-26(20)18(16)27/h1-8,11H,9-10,12H2,(H3,22,23,24,25)
InChIKeyYQIGSJXFGJOBQR-UHFFFAOYSA-N
XLogP3.03
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155522058) is 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-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-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Nc1nc2nc(CCc3ccccc3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1.
What is the InChIKey of 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YQIGSJXFGJOBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-15-8-4-7-14(11-15)12-16-17(10-9-13-5-2-1-3-6-13)23-20-24-19(22)25-26(20)18(16)27/h1-8,11H,9-10,12H2,(H3,22,23,24,25).
What are the key properties of 2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.85 g/mol, XLogP of 3.03, 5 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-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155522058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).