2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile

C18H20FN5O2 — CID 75974170

IUPAC2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile
SMILESN#CCN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O
InChIInChI=1S/C18H20FN5O2/c19-13-7-5-12(6-8-13)11-22-16(25)14-3-1-2-4-15(14)24-17(22)21-23(10-9-20)18(24)26/h5-8,14-15,17,21H,1-4,10-11H2
InChIKeyAOTUFGYWQUBFLE-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.78
Rot. Bonds3

About 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile

2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile (PubChem CID 75974170) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile
PubChem CID75974170
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile
SMILESN#CCN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O
InChIInChI=1S/C18H20FN5O2/c19-13-7-5-12(6-8-13)11-22-16(25)14-3-1-2-4-15(14)24-17(22)21-23(10-9-20)18(24)26/h5-8,14-15,17,21H,1-4,10-11H2
InChIKeyAOTUFGYWQUBFLE-UHFFFAOYSA-N
XLogP1.78
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile (CID 75974170) is 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile is N#CCN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile?
The InChIKey is AOTUFGYWQUBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-13-7-5-12(6-8-13)11-22-16(25)14-3-1-2-4-15(14)24-17(22)21-23(10-9-20)18(24)26/h5-8,14-15,17,21H,1-4,10-11H2.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile?
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile has a molecular weight of 357.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile is sourced from PubChem (CID 75974170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).