2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C16H15ClFN5O — CID 23610714

IUPAC2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(NCc4c(F)cccc4Cl)[nH]n13)CCCC2
InChIInChI=1S/C16H15ClFN5O/c17-11-5-3-6-12(18)10(11)8-19-15-21-16-20-13-7-2-1-4-9(13)14(24)23(16)22-15/h3,5-6H,1-2,4,7-8H2,(H2,19,20,21,22)
InChIKeyWQPDDBMFHUXHJU-UHFFFAOYSA-N
MW347.78 g/mol
LogP2.70
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 23610714) has the molecular formula C16H15ClFN5O and a molecular weight of 347.78 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID23610714
Molecular FormulaC16H15ClFN5O
Molecular Weight347.78 g/mol
Exact Mass347.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(NCc4c(F)cccc4Cl)[nH]n13)CCCC2
InChIInChI=1S/C16H15ClFN5O/c17-11-5-3-6-12(18)10(11)8-19-15-21-16-20-13-7-2-1-4-9(13)14(24)23(16)22-15/h3,5-6H,1-2,4,7-8H2,(H2,19,20,21,22)
InChIKeyWQPDDBMFHUXHJU-UHFFFAOYSA-N
XLogP2.70
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 23610714) is 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is O=c1c2c(nc3nc(NCc4c(F)cccc4Cl)[nH]n13)CCCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is WQPDDBMFHUXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O/c17-11-5-3-6-12(18)10(11)8-19-15-21-16-20-13-7-2-1-4-9(13)14(24)23(16)22-15/h3,5-6H,1-2,4,7-8H2,(H2,19,20,21,22).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-[(2-chloro-6-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 347.78 g/mol, XLogP of 2.70, 3 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]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 23610714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).