2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H15ClFN5O — CID 1265655

IUPAC2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(NCc3c(F)cccc3Cl)nc2n1
InChIInChI=1S/C15H15ClFN5O/c1-2-4-9-7-13(23)22-15(19-9)20-14(21-22)18-8-10-11(16)5-3-6-12(10)17/h3,5-7H,2,4,8H2,1H3,(H2,18,19,20,21)
InChIKeyNWEYJDZOEWPKQK-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.77
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 1265655) has the molecular formula C15H15ClFN5O and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID1265655
Molecular FormulaC15H15ClFN5O
Molecular Weight335.77 g/mol
Exact Mass335.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(NCc3c(F)cccc3Cl)nc2n1
InChIInChI=1S/C15H15ClFN5O/c1-2-4-9-7-13(23)22-15(19-9)20-14(21-22)18-8-10-11(16)5-3-6-12(10)17/h3,5-7H,2,4,8H2,1H3,(H2,18,19,20,21)
InChIKeyNWEYJDZOEWPKQK-UHFFFAOYSA-N
XLogP2.77
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

Bcat-IN-2
CID 78319104
5-Butyl-2-[(4-Chloro-2-Fluorobenzyl)amino]-7-Oxo-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile
CID 122190020
2-[(4-Chlorobenzyl)amino]-7-Oxo-5-Propyl-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile
CID 122190028
2-[(2,6-Dichlorobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 667280
2-[(2-Chloro-6-fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1264254
2-[(2-Fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1943193
2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190010
2-[(4-chloro-3-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190015
2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190016
5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190023
5-butyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190032
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 137638085

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 1265655) is 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1cc(=O)n2[nH]c(NCc3c(F)cccc3Cl)nc2n1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NWEYJDZOEWPKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O/c1-2-4-9-7-13(23)22-15(19-9)20-14(21-22)18-8-10-11(16)5-3-6-12(10)17/h3,5-7H,2,4,8H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 335.77 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1265655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).