2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H16ClN5O — CID 2027971

IUPAC2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C15H16ClN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20)
InChIKeyQLPGXQMPWQJSRY-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.64
Rot. Bonds5

About 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2027971) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2027971
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C15H16ClN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20)
InChIKeyQLPGXQMPWQJSRY-UHFFFAOYSA-N
XLogP2.64
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2027971) is 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QLPGXQMPWQJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 317.78 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2027971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).