5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C16H12FN5O — CID 59299627

IUPAC5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(Cc3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C16H12FN5O/c17-11-7-5-10(6-8-11)9-21-16(23)22-14(20-21)12-3-1-2-4-13(12)19-15(22)18/h1-8H,9H2,(H2,18,19)
InChIKeyRWTWNEXPRWXMQY-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.81
Rot. Bonds2

About 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 59299627) has the molecular formula C16H12FN5O and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID59299627
Molecular FormulaC16H12FN5O
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Name5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(Cc3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C16H12FN5O/c17-11-7-5-10(6-8-11)9-21-16(23)22-14(20-21)12-3-1-2-4-13(12)19-15(22)18/h1-8H,9H2,(H2,18,19)
InChIKeyRWTWNEXPRWXMQY-UHFFFAOYSA-N
XLogP1.81
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-one
CID 54582022
7,10-Diphenyl-3,4,6,8,10,12-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2,7-triene-5,11-dione
CID 44513970
1-[2-(4-methylphenyl)-2H-[1,2,4]triazolo[1,5-c]quinazolin-3-yl]ethanone
CID 11551241
[1,2,4]Triazolo[4,3-c]quinazolin-3-one
CID 10012648
5-Cyclopropyl-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 16669129
2-{5-Cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-C]quinazolin-2-YL}-N-(4-fluorophenyl)acetamide
CID 16669132
2-{5-Cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-C]quinazolin-2-YL}-N-[(4-fluorophenyl)methyl]acetamide
CID 16669137
2-{5-Cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-C]quinazolin-2-YL}-N-[(2-fluorophenyl)methyl]acetamide
CID 16669138
2-{5-Cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-C]quinazolin-2-YL}-N-[(3-fluorophenyl)methyl]acetamide
CID 16669141
N-[(4-Fluorophenyl)methyl]-2-{5-isopropyl-3-oxo-[1,2,4]triazolo[4,3-C]quinazolin-2-YL}acetamide
CID 16675303
N-[(2-Fluorophenyl)methyl]-2-{5-isopropyl-3-oxo-[1,2,4]triazolo[4,3-C]quinazolin-2-YL}acetamide
CID 16675304
N-[(3-Fluorophenyl)methyl]-2-{5-isopropyl-3-oxo-[1,2,4]triazolo[4,3-C]quinazolin-2-YL}acetamide
CID 16675308

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 59299627) is 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is Nc1nc2ccccc2c2nn(Cc3ccc(F)cc3)c(=O)n12.
What is the InChIKey of 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is RWTWNEXPRWXMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O/c17-11-7-5-10(6-8-11)9-21-16(23)22-14(20-21)12-3-1-2-4-13(12)19-15(22)18/h1-8H,9H2,(H2,18,19).
What are the key properties of 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 309.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 59299627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).